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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/student-9a7bc5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9a7bc5a7/inputs/seq.fa: 1 curr_seq: _GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUCAGUCCACUCGUGAGGUCGACUGAUGAGGCUCGAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 1 Temperature: 1.300000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -154.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967482 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -234.978239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.978239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.978239 (E_RNA) where: Base-Base interactions energy: -109.892 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.005 local terms energy: -125.081268 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -196.416422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.416422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.416422 (E_RNA) where: Base-Base interactions energy: -75.687 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.345 local terms energy: -120.383850 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -15.835 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -213.991108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.991108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.991108 (E_RNA) where: Base-Base interactions energy: -103.522 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.686 local terms energy: -109.783066 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -192.975375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.975375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.975375 (E_RNA) where: Base-Base interactions energy: -88.619 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.397 local terms energy: -103.959552 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -184.035710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.035710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.035710 (E_RNA) where: Base-Base interactions energy: -82.123 where: short stacking energy: -82.123 Base-Backbone interact. energy: -0.520 local terms energy: -101.392442 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -7.765 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -165.240447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.240447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.240447 (E_RNA) where: Base-Base interactions energy: -56.876 where: short stacking energy: -56.876 Base-Backbone interact. energy: -0.004 local terms energy: -108.360233 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -153.834837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.834837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.834837 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -151.022881 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -16.738 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: 2 Temperature: 1.250000 Total energy: -155.253371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.253371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.253371 (E_RNA) where: Base-Base interactions energy: -73.435 where: short stacking energy: -73.435 Base-Backbone interact. energy: -0.029 local terms energy: -81.789401 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -153.872079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.872079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.872079 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -151.060123 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -153.872080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.872080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.872080 (E_RNA) where: Base-Base interactions energy: -2.812 where: short stacking energy: -2.812 Base-Backbone interact. energy: -0.000 local terms energy: -151.060123 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -241.035009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.035009 (E_RNA) where: Base-Base interactions energy: -107.495 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.210 local terms energy: -133.329436 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -243.254991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.254991 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.527 local terms energy: -104.539713 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -14.187 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -195.965956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.965956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.965956 (E_RNA) where: Base-Base interactions energy: -87.575 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.478 local terms energy: -107.913035 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -14.998 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -211.898943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.898943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.898943 (E_RNA) where: Base-Base interactions energy: -123.152 where: short stacking energy: -63.381 Base-Backbone interact. energy: -1.459 local terms energy: -87.287956 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -6.923 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: 3 Temperature: 1.100000 Total energy: -174.371594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.371594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.371594 (E_RNA) where: Base-Base interactions energy: -82.932 where: short stacking energy: -67.927 Base-Backbone interact. energy: 0.277 local terms energy: -91.716462 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -9.869 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -163.947192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.947192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.947192 (E_RNA) where: Base-Base interactions energy: -74.439 where: short stacking energy: -63.733 Base-Backbone interact. energy: -0.224 local terms energy: -89.284148 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -194.111235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.111235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.111235 (E_RNA) where: Base-Base interactions energy: -92.674 where: short stacking energy: -52.702 Base-Backbone interact. energy: -0.059 local terms energy: -101.377831 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -144.975062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.975062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.975062 (E_RNA) where: Base-Base interactions energy: -55.975 where: short stacking energy: -42.445 Base-Backbone interact. energy: -0.248 local terms energy: -88.752011 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -6.380 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -129.357246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.357246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.357246 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -17.884 Base-Backbone interact. energy: 4.788 local terms energy: -93.498643 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: 0.858 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -133.360566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.360566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.360566 (E_RNA) where: Base-Base interactions energy: -52.284 where: short stacking energy: -52.209 Base-Backbone interact. energy: -0.131 local terms energy: -80.945139 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -5.185 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: 4 Temperature: 0.900000 Total energy: -299.919302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.919302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.919302 (E_RNA) where: Base-Base interactions energy: -178.875 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.292 local terms energy: -120.752440 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -259.186008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.186008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.186008 (E_RNA) where: Base-Base interactions energy: -132.521 where: short stacking energy: -94.474 Base-Backbone interact. energy: 1.251 local terms energy: -127.915906 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -248.060386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.060386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.060386 (E_RNA) where: Base-Base interactions energy: -140.088 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.375 local terms energy: -107.597064 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -16.323 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -252.595097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.595097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.595097 (E_RNA) where: Base-Base interactions energy: -144.739 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.795 local terms energy: -107.060939 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -179.498632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.498632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.498632 (E_RNA) where: Base-Base interactions energy: -76.713 where: short stacking energy: -62.621 Base-Backbone interact. energy: -0.314 local terms energy: -102.472364 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -192.043056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.043056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.043056 (E_RNA) where: Base-Base interactions energy: -87.227 where: short stacking energy: -79.159 Base-Backbone interact. energy: 1.354 local terms energy: -106.170032 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -179.565593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.565593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.565593 (E_RNA) where: Base-Base interactions energy: -94.449 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.809 local terms energy: -84.306635 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -11.662 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -133.555251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.555251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.555251 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -37.410 Base-Backbone interact. energy: -0.648 local terms energy: -62.312359 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -1.266 tors. eta vs tors. theta energy: 0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -142.966042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.966042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.966042 (E_RNA) where: Base-Base interactions energy: -68.148 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.784 local terms energy: -74.033724 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: 0.335 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: 4 Temperature: 1.350000 Total energy: -124.161207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.161207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.161207 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -35.462 Base-Backbone interact. energy: -0.677 local terms energy: -77.724512 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -324.811714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.811714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.811714 (E_RNA) where: Base-Base interactions energy: -213.064 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.355 local terms energy: -111.392632 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -285.940135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.940135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.940135 (E_RNA) where: Base-Base interactions energy: -160.250 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.093 local terms energy: -125.597015 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -237.235206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.235206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.235206 (E_RNA) where: Base-Base interactions energy: -134.678 where: short stacking energy: -78.723 Base-Backbone interact. energy: -1.570 local terms energy: -100.986543 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -11.468 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -262.313235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.313235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.313235 (E_RNA) where: Base-Base interactions energy: -161.255 where: short stacking energy: -93.975 Base-Backbone interact. energy: -1.788 local terms energy: -99.269986 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -24.701 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: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -208.239899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.239899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.239899 (E_RNA) where: Base-Base interactions energy: -108.505 where: short stacking energy: -80.290 Base-Backbone interact. energy: 0.162 local terms energy: -99.897070 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -22.762 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -156.732052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.732052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.732052 (E_RNA) where: Base-Base interactions energy: -56.198 where: short stacking energy: -46.986 Base-Backbone interact. energy: 0.125 local terms energy: -100.659146 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -183.496209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.496209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.496209 (E_RNA) where: Base-Base interactions energy: -92.058 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.346 local terms energy: -91.093149 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -138.593322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.593322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.593322 (E_RNA) where: Base-Base interactions energy: -53.889 where: short stacking energy: -48.713 Base-Backbone interact. energy: -0.614 local terms energy: -84.090698 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.344 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -126.084982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.084982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.084982 (E_RNA) where: Base-Base interactions energy: -61.483 where: short stacking energy: -25.483 Base-Backbone interact. energy: -0.498 local terms energy: -64.103885 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -12.638 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -123.548362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.548362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.548362 (E_RNA) where: Base-Base interactions energy: -37.355 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.596 local terms energy: -85.597221 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -344.089271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.089271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.089271 (E_RNA) where: Base-Base interactions energy: -225.187 where: short stacking energy: -101.966 Base-Backbone interact. energy: -0.485 local terms energy: -118.417245 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -268.848299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.848299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.848299 (E_RNA) where: Base-Base interactions energy: -154.208 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.366 local terms energy: -114.274353 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -289.588685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.588685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.588685 (E_RNA) where: Base-Base interactions energy: -172.123 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.693 local terms energy: -116.773174 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -248.195911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.195911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.195911 (E_RNA) where: Base-Base interactions energy: -139.739 where: short stacking energy: -75.007 Base-Backbone interact. energy: -1.930 local terms energy: -106.526888 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -188.495210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.495210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.495210 (E_RNA) where: Base-Base interactions energy: -93.857 where: short stacking energy: -77.754 Base-Backbone interact. energy: -0.131 local terms energy: -94.507304 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -12.854 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: 6 Temperature: 1.150000 Total energy: -187.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.554690 (E_RNA) where: Base-Base interactions energy: -99.999 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.354 local terms energy: -87.201417 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -161.226912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.226912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.226912 (E_RNA) where: Base-Base interactions energy: -75.129 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.278 local terms energy: -85.820286 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -4.824 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -149.385503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.385503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.385503 (E_RNA) where: Base-Base interactions energy: -60.104 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.755 local terms energy: -88.526750 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -135.699518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.699518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.699518 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -44.139 Base-Backbone interact. energy: -0.882 local terms energy: -79.531785 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -121.224528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.224528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.224528 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -40.537 Base-Backbone interact. energy: 0.582 local terms energy: -74.329493 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: 2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -346.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.614888 (E_RNA) where: Base-Base interactions energy: -221.615 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.117 local terms energy: -124.883284 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -318.348697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.348697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.348697 (E_RNA) where: Base-Base interactions energy: -186.130 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.777 local terms energy: -131.441143 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -255.285544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.285544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.285544 (E_RNA) where: Base-Base interactions energy: -137.930 where: short stacking energy: -65.946 Base-Backbone interact. energy: -0.171 local terms energy: -117.184237 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -256.693057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.693057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.693057 (E_RNA) where: Base-Base interactions energy: -149.233 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.409 local terms energy: -107.051623 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -205.291641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.291641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.291641 (E_RNA) where: Base-Base interactions energy: -119.283 where: short stacking energy: -49.882 Base-Backbone interact. energy: -1.175 local terms energy: -84.834203 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -176.876050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.876050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.876050 (E_RNA) where: Base-Base interactions energy: -76.567 where: short stacking energy: -64.458 Base-Backbone interact. energy: -1.072 local terms energy: -99.236403 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -200.544069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.544069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.544069 (E_RNA) where: Base-Base interactions energy: -102.894 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.708 local terms energy: -96.942178 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -151.625409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.625409 (E_RNA) where: Base-Base interactions energy: -61.129 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.319 local terms energy: -90.178235 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -4.460 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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -143.490497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.490497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.490497 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -27.573 Base-Backbone interact. energy: 0.293 local terms energy: -87.480471 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -124.013693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.013693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.013693 (E_RNA) where: Base-Base interactions energy: -55.977 where: short stacking energy: -35.645 Base-Backbone interact. energy: -0.372 local terms energy: -67.664976 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -5.585 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -348.697651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.697651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.697651 (E_RNA) where: Base-Base interactions energy: -212.333 where: short stacking energy: -120.746 Base-Backbone interact. energy: -0.292 local terms energy: -136.071920 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -36.464 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -351.322387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.322387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.322387 (E_RNA) where: Base-Base interactions energy: -223.521 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.335 local terms energy: -127.466032 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -282.043302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.043302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.043302 (E_RNA) where: Base-Base interactions energy: -157.088 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.473 local terms energy: -124.481899 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -267.218100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.218100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.218100 (E_RNA) where: Base-Base interactions energy: -159.736 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.230 local terms energy: -107.252431 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -245.242220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242220 (E_RNA) where: Base-Base interactions energy: -136.434 where: short stacking energy: -67.908 Base-Backbone interact. energy: -0.201 local terms energy: -108.607290 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -170.202281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.202281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.202281 (E_RNA) where: Base-Base interactions energy: -76.988 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.119 local terms energy: -93.094675 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -207.914083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.914083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.914083 (E_RNA) where: Base-Base interactions energy: -104.040 where: short stacking energy: -57.860 Base-Backbone interact. energy: -0.549 local terms energy: -103.324774 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -143.904155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.904155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.904155 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -33.120 Base-Backbone interact. energy: 0.681 local terms energy: -90.456238 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -140.567136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.567136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.567136 (E_RNA) where: Base-Base interactions energy: -55.014 where: short stacking energy: -52.286 Base-Backbone interact. energy: 0.463 local terms energy: -86.016298 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -125.311745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.311745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.311745 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -26.932 Base-Backbone interact. energy: 0.190 local terms energy: -90.833236 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -338.941598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.941598 (E_RNA) where: Base-Base interactions energy: -199.970 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.153 local terms energy: -138.818717 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.493 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -347.213197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.213197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.213197 (E_RNA) where: Base-Base interactions energy: -224.098 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.801 local terms energy: -122.313917 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -303.003971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.003971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.003971 (E_RNA) where: Base-Base interactions energy: -174.817 where: short stacking energy: -96.330 Base-Backbone interact. energy: 0.305 local terms energy: -128.491936 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -277.932393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.932393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.932393 (E_RNA) where: Base-Base interactions energy: -161.111 where: short stacking energy: -92.687 Base-Backbone interact. energy: 0.217 local terms energy: -117.038220 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -236.833678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.833678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.833678 (E_RNA) where: Base-Base interactions energy: -136.295 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.480 local terms energy: -100.058691 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -241.255657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.255657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.255657 (E_RNA) where: Base-Base interactions energy: -122.930 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.248 local terms energy: -118.077419 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -23.917 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -168.889941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.889941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.889941 (E_RNA) where: Base-Base interactions energy: -82.709 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.624 local terms energy: -85.556764 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -13.043 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -160.785994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.785994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.785994 (E_RNA) where: Base-Base interactions energy: -64.158 where: short stacking energy: -61.447 Base-Backbone interact. energy: 0.879 local terms energy: -97.506388 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -156.572820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.572820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.572820 (E_RNA) where: Base-Base interactions energy: -84.200 where: short stacking energy: -37.640 Base-Backbone interact. energy: 0.277 local terms energy: -72.650101 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: 4.470 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -129.894221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.894221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.894221 (E_RNA) where: Base-Base interactions energy: -55.415 where: short stacking energy: -37.809 Base-Backbone interact. energy: -0.390 local terms energy: -74.089597 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -341.958732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.958732 (E_RNA) where: Base-Base interactions energy: -219.600 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.033 local terms energy: -122.325195 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -24.970 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -321.599477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.599477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.599477 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.128 local terms energy: -119.516298 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -320.312599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.312599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.312599 (E_RNA) where: Base-Base interactions energy: -211.166 where: short stacking energy: -101.966 Base-Backbone interact. energy: -0.580 local terms energy: -108.566666 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -276.412057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.412057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.412057 (E_RNA) where: Base-Base interactions energy: -168.561 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.028 local terms energy: -107.823120 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -19.516 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -260.626190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.626190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.626190 (E_RNA) where: Base-Base interactions energy: -136.254 where: short stacking energy: -83.526 Base-Backbone interact. energy: 0.775 local terms energy: -125.147147 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -243.464667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.464667 (E_RNA) where: Base-Base interactions energy: -151.814 where: short stacking energy: -68.872 Base-Backbone interact. energy: 0.231 local terms energy: -91.881357 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.792 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -153.211792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.211792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.211792 (E_RNA) where: Base-Base interactions energy: -66.943 where: short stacking energy: -55.743 Base-Backbone interact. energy: 0.508 local terms energy: -86.776545 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -7.089 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -134.061826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.061826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.061826 (E_RNA) where: Base-Base interactions energy: -64.358 where: short stacking energy: -41.485 Base-Backbone interact. energy: 3.464 local terms energy: -73.168177 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: 4.636 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -141.220836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.220836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.220836 (E_RNA) where: Base-Base interactions energy: -49.776 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.232 local terms energy: -91.212721 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -125.553280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.553280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.553280 (E_RNA) where: Base-Base interactions energy: -47.026 where: short stacking energy: -41.482 Base-Backbone interact. energy: -0.962 local terms energy: -77.565346 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -11.771 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -331.470240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.470240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.470240 (E_RNA) where: Base-Base interactions energy: -203.885 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.889 local terms energy: -126.696454 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -368.966241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.966241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.966241 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -107.260 Base-Backbone interact. energy: -1.682 local terms energy: -124.540764 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -316.864017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.864017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.864017 (E_RNA) where: Base-Base interactions energy: -206.098 where: short stacking energy: -109.518 Base-Backbone interact. energy: 0.457 local terms energy: -111.223140 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.569 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -321.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.667740 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -93.700 Base-Backbone interact. energy: -0.524 local terms energy: -112.802117 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -288.499165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.499165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.499165 (E_RNA) where: Base-Base interactions energy: -183.681 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.866 local terms energy: -103.951820 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -193.291695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.291695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.291695 (E_RNA) where: Base-Base interactions energy: -116.755 where: short stacking energy: -69.735 Base-Backbone interact. energy: 1.408 local terms energy: -77.944500 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -201.797712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.797712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.797712 (E_RNA) where: Base-Base interactions energy: -109.646 where: short stacking energy: -64.122 Base-Backbone interact. energy: 2.654 local terms energy: -94.805826 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -13.983 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -151.208162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.208162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.208162 (E_RNA) where: Base-Base interactions energy: -70.526 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.642 local terms energy: -80.040755 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -170.221551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.221551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.221551 (E_RNA) where: Base-Base interactions energy: -96.780 where: short stacking energy: -42.564 Base-Backbone interact. energy: -0.595 local terms energy: -72.846624 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: 0.271 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -152.137939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.137939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.137939 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -60.270 Base-Backbone interact. energy: -1.133 local terms energy: -84.955274 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -349.647633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.647633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.647633 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.240 local terms energy: -132.013314 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -378.028692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.028692 (E_RNA) where: Base-Base interactions energy: -255.040 where: short stacking energy: -103.146 Base-Backbone interact. energy: -1.182 local terms energy: -121.807041 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -379.639473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.639473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639473 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.196 local terms energy: -123.067546 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -314.146571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.146571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.146571 (E_RNA) where: Base-Base interactions energy: -187.103 where: short stacking energy: -97.916 Base-Backbone interact. energy: -1.061 local terms energy: -125.982503 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -285.877113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.877113 (E_RNA) where: Base-Base interactions energy: -163.113 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.305 local terms energy: -122.458253 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -234.806925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.806925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.806925 (E_RNA) where: Base-Base interactions energy: -137.129 where: short stacking energy: -77.389 Base-Backbone interact. energy: -0.845 local terms energy: -96.832277 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -158.888637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.888637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.888637 (E_RNA) where: Base-Base interactions energy: -64.776 where: short stacking energy: -51.359 Base-Backbone interact. energy: 0.384 local terms energy: -94.497112 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -9.369 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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -167.973627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.973627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.973627 (E_RNA) where: Base-Base interactions energy: -81.728 where: short stacking energy: -52.401 Base-Backbone interact. energy: -0.847 local terms energy: -85.398612 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -169.493469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.493469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.493469 (E_RNA) where: Base-Base interactions energy: -88.110 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.808 local terms energy: -80.575092 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -117.557992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.557992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.557992 (E_RNA) where: Base-Base interactions energy: -40.753 where: short stacking energy: -32.348 Base-Backbone interact. energy: -0.184 local terms energy: -76.620584 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -344.290204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.290204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.290204 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.733 local terms energy: -113.057065 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -19.505 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -411.797688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.797688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.797688 (E_RNA) where: Base-Base interactions energy: -278.337 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.172 local terms energy: -133.288706 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -33.773 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -383.479900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.479900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.479900 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.344 local terms energy: -126.194025 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -300.919183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.919183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.919183 (E_RNA) where: Base-Base interactions energy: -188.395 where: short stacking energy: -93.641 Base-Backbone interact. energy: 0.632 local terms energy: -113.156051 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -26.406 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -317.651967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.651967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.651967 (E_RNA) where: Base-Base interactions energy: -203.198 where: short stacking energy: -102.029 Base-Backbone interact. energy: -0.430 local terms energy: -114.023186 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -22.530 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -227.445484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445484 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.693 local terms energy: -85.355870 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -191.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.131926 (E_RNA) where: Base-Base interactions energy: -89.014 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.413 local terms energy: -101.704929 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -153.964097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.964097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.964097 (E_RNA) where: Base-Base interactions energy: -78.474 where: short stacking energy: -43.811 Base-Backbone interact. energy: 0.012 local terms energy: -75.501921 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -143.582873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.582873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.582873 (E_RNA) where: Base-Base interactions energy: -75.506 where: short stacking energy: -40.035 Base-Backbone interact. energy: -0.998 local terms energy: -67.079374 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: 4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -114.774274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.774274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.774274 (E_RNA) where: Base-Base interactions energy: -42.455 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.422 local terms energy: -71.897282 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 6.490 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -436.919898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.919898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919898 (E_RNA) where: Base-Base interactions energy: -310.449 where: short stacking energy: -136.594 Base-Backbone interact. energy: -1.005 local terms energy: -125.465721 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -36.864 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -343.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666035 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.978 local terms energy: -119.044749 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -383.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443020 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.282 local terms energy: -124.567550 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -27.357 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -305.651839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.651839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.651839 (E_RNA) where: Base-Base interactions energy: -186.661 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.175 local terms energy: -118.816751 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -336.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.480917 (E_RNA) where: Base-Base interactions energy: -221.865 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.711 local terms energy: -113.904677 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -254.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.810432 (E_RNA) where: Base-Base interactions energy: -150.670 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.147 local terms energy: -103.993645 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -184.886171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.886171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.886171 (E_RNA) where: Base-Base interactions energy: -90.355 where: short stacking energy: -57.011 Base-Backbone interact. energy: 0.086 local terms energy: -94.617452 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -194.377276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.377276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.377276 (E_RNA) where: Base-Base interactions energy: -91.917 where: short stacking energy: -52.903 Base-Backbone interact. energy: -0.178 local terms energy: -102.281956 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -7.088 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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -133.973318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.973318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.973318 (E_RNA) where: Base-Base interactions energy: -61.287 where: short stacking energy: -53.719 Base-Backbone interact. energy: 0.513 local terms energy: -73.199733 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -150.378568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.378568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.378568 (E_RNA) where: Base-Base interactions energy: -73.584 where: short stacking energy: -53.523 Base-Backbone interact. energy: 0.764 local terms energy: -77.557821 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -443.266732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.266732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.266732 (E_RNA) where: Base-Base interactions energy: -315.049 where: short stacking energy: -133.365 Base-Backbone interact. energy: 0.937 local terms energy: -129.154490 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -378.194663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.194663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.194663 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.508 local terms energy: -117.565722 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -24.975 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -342.844709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.844709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.844709 (E_RNA) where: Base-Base interactions energy: -222.326 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.533 local terms energy: -119.985683 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -306.697417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.697417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.697417 (E_RNA) where: Base-Base interactions energy: -185.601 where: short stacking energy: -94.885 Base-Backbone interact. energy: -0.485 local terms energy: -120.611688 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -25.119 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -290.953983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.953983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.953983 (E_RNA) where: Base-Base interactions energy: -162.263 where: short stacking energy: -104.957 Base-Backbone interact. energy: -0.636 local terms energy: -128.054114 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -29.891 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -256.628082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.628082 (E_RNA) where: Base-Base interactions energy: -150.497 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.087 local terms energy: -106.043911 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -20.619 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: 15 Temperature: 1.200000 Total energy: -196.871312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.871312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.871312 (E_RNA) where: Base-Base interactions energy: -104.695 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.930 local terms energy: -91.246196 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -157.617970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.617970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.617970 (E_RNA) where: Base-Base interactions energy: -67.118 where: short stacking energy: -43.821 Base-Backbone interact. energy: -0.747 local terms energy: -89.752530 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -167.747944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.747944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.747944 (E_RNA) where: Base-Base interactions energy: -92.395 where: short stacking energy: -50.448 Base-Backbone interact. energy: -0.250 local terms energy: -75.102962 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -171.310656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.310656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.310656 (E_RNA) where: Base-Base interactions energy: -98.067 where: short stacking energy: -52.263 Base-Backbone interact. energy: -0.936 local terms energy: -72.307542 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -16.398 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -449.910722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.910722 (E_RNA) where: Base-Base interactions energy: -313.546 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.201 local terms energy: -136.163899 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -38.343 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: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -384.892300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.892300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892300 (E_RNA) where: Base-Base interactions energy: -263.854 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.866 local terms energy: -120.172202 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -353.312192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.312192 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -97.311 Base-Backbone interact. energy: 2.157 local terms energy: -111.080381 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -348.503668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.503668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.503668 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -97.751 Base-Backbone interact. energy: 1.114 local terms energy: -103.187474 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -22.704 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -294.746229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.746229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.746229 (E_RNA) where: Base-Base interactions energy: -180.305 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.761 local terms energy: -113.680167 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -267.799896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.799896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.799896 (E_RNA) where: Base-Base interactions energy: -166.741 where: short stacking energy: -82.700 Base-Backbone interact. energy: -1.133 local terms energy: -99.926634 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -15.846 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -250.485037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.485037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.485037 (E_RNA) where: Base-Base interactions energy: -160.459 where: short stacking energy: -72.978 Base-Backbone interact. energy: -0.963 local terms energy: -89.063053 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -136.023175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.023175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.023175 (E_RNA) where: Base-Base interactions energy: -50.809 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.630 local terms energy: -84.584376 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -7.607 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -132.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.018480 (E_RNA) where: Base-Base interactions energy: -41.469 where: short stacking energy: -29.447 Base-Backbone interact. energy: 0.054 local terms energy: -90.602855 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -137.401531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.401531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.401531 (E_RNA) where: Base-Base interactions energy: -57.119 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.437 local terms energy: -79.845516 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -435.503126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.503126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503126 (E_RNA) where: Base-Base interactions energy: -298.156 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.695 local terms energy: -136.651764 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -17.670 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -389.815798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.815798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.815798 (E_RNA) where: Base-Base interactions energy: -260.621 where: short stacking energy: -108.926 Base-Backbone interact. energy: -1.097 local terms energy: -128.097986 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -362.616262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.616262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.616262 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -103.022 Base-Backbone interact. energy: -2.124 local terms energy: -120.888376 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -25.264 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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -317.658208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.658208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.658208 (E_RNA) where: Base-Base interactions energy: -218.764 where: short stacking energy: -88.216 Base-Backbone interact. energy: 0.730 local terms energy: -99.624843 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -341.106374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.106374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.106374 (E_RNA) where: Base-Base interactions energy: -231.815 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.299 local terms energy: -108.992575 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -219.276287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.276287 (E_RNA) where: Base-Base interactions energy: -132.608 where: short stacking energy: -53.154 Base-Backbone interact. energy: -0.939 local terms energy: -85.729101 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -262.151943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.151943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.151943 (E_RNA) where: Base-Base interactions energy: -155.409 where: short stacking energy: -73.585 Base-Backbone interact. energy: -0.013 local terms energy: -106.730466 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -142.273212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.273212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.273212 (E_RNA) where: Base-Base interactions energy: -61.543 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.167 local terms energy: -80.563340 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -2.675 tors. eta vs tors. theta energy: -2.623 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: 17 Temperature: 1.300000 Total energy: -132.574580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.574580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.574580 (E_RNA) where: Base-Base interactions energy: -59.363 where: short stacking energy: -47.008 Base-Backbone interact. energy: -0.801 local terms energy: -72.410817 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -136.869208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.869208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.869208 (E_RNA) where: Base-Base interactions energy: -59.390 where: short stacking energy: -43.141 Base-Backbone interact. energy: 0.074 local terms energy: -77.552843 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -9.345 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -447.212889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.212889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.212889 (E_RNA) where: Base-Base interactions energy: -306.897 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.006 local terms energy: -140.309921 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -395.582903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.582903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.582903 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -112.576 Base-Backbone interact. energy: -1.044 local terms energy: -127.976192 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -355.652754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.652754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.652754 (E_RNA) where: Base-Base interactions energy: -222.433 where: short stacking energy: -112.130 Base-Backbone interact. energy: -1.410 local terms energy: -131.809409 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -27.646 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -326.486665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.486665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.486665 (E_RNA) where: Base-Base interactions energy: -208.999 where: short stacking energy: -94.728 Base-Backbone interact. energy: 0.239 local terms energy: -117.726298 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -21.032 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -349.771268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.771268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.771268 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -106.347 Base-Backbone interact. energy: -0.101 local terms energy: -114.812023 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -29.121 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -239.857251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.857251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.857251 (E_RNA) where: Base-Base interactions energy: -141.430 where: short stacking energy: -81.301 Base-Backbone interact. energy: 2.956 local terms energy: -101.383497 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -282.405432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.405432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.405432 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.597 local terms energy: -94.507569 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -138.536909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.536909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.536909 (E_RNA) where: Base-Base interactions energy: -61.188 where: short stacking energy: -51.649 Base-Backbone interact. energy: -0.604 local terms energy: -76.745769 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -11.531 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: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -132.076726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.076726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.076726 (E_RNA) where: Base-Base interactions energy: -61.913 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.253 local terms energy: -69.910963 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: 0.401 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: 18 Temperature: 1.350000 Total energy: -147.298310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.298310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.298310 (E_RNA) where: Base-Base interactions energy: -71.915 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.346 local terms energy: -75.037317 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -7.936 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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -453.649538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.649538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.649538 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.254 local terms energy: -140.257970 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -40.835 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -389.976452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.976452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976452 (E_RNA) where: Base-Base interactions energy: -253.923 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.967 local terms energy: -135.086952 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -29.105 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -323.210696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.210696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.210696 (E_RNA) where: Base-Base interactions energy: -204.679 where: short stacking energy: -103.077 Base-Backbone interact. energy: -1.332 local terms energy: -117.199672 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -352.193665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.193665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.193665 (E_RNA) where: Base-Base interactions energy: -245.820 where: short stacking energy: -108.943 Base-Backbone interact. energy: -0.038 local terms energy: -106.335913 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -328.083614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.083614 (E_RNA) where: Base-Base interactions energy: -215.443 where: short stacking energy: -95.897 Base-Backbone interact. energy: -1.411 local terms energy: -111.230143 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -349.348276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.348276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.348276 (E_RNA) where: Base-Base interactions energy: -220.200 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.148 local terms energy: -128.999327 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -242.216077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.216077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.216077 (E_RNA) where: Base-Base interactions energy: -140.180 where: short stacking energy: -67.870 Base-Backbone interact. energy: -0.678 local terms energy: -101.358119 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -165.321542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.321542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.321542 (E_RNA) where: Base-Base interactions energy: -68.169 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.210 local terms energy: -96.942871 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -12.175 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -138.597542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.597542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.597542 (E_RNA) where: Base-Base interactions energy: -67.222 where: short stacking energy: -59.529 Base-Backbone interact. energy: 0.671 local terms energy: -72.046451 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -121.942474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.942474 (E_RNA) where: Base-Base interactions energy: -52.507 where: short stacking energy: -49.647 Base-Backbone interact. energy: -0.381 local terms energy: -69.054352 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -453.753751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.753751 (E_RNA) where: Base-Base interactions energy: -317.667 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.053 local terms energy: -136.033798 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.847 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -382.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.395746 (E_RNA) where: Base-Base interactions energy: -255.627 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.605 local terms energy: -126.163656 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -378.789070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.789070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789070 (E_RNA) where: Base-Base interactions energy: -241.265 where: short stacking energy: -126.207 Base-Backbone interact. energy: 1.009 local terms energy: -138.533573 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -318.905867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905867 (E_RNA) where: Base-Base interactions energy: -194.036 where: short stacking energy: -89.449 Base-Backbone interact. energy: -2.448 local terms energy: -122.421629 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -27.299 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -369.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.348776 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.456 local terms energy: -115.682478 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -30.524 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -285.205456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.205456 (E_RNA) where: Base-Base interactions energy: -186.995 where: short stacking energy: -77.237 Base-Backbone interact. energy: -1.066 local terms energy: -97.143907 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -231.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.211188 (E_RNA) where: Base-Base interactions energy: -131.310 where: short stacking energy: -67.268 Base-Backbone interact. energy: -0.900 local terms energy: -99.001100 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -10.918 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -174.692376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.692376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.692376 (E_RNA) where: Base-Base interactions energy: -87.674 where: short stacking energy: -44.151 Base-Backbone interact. energy: 1.051 local terms energy: -88.069481 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -2.521 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: 20 Temperature: 1.300000 Total energy: -122.475110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.475110 (E_RNA) where: Base-Base interactions energy: -39.452 where: short stacking energy: -35.819 Base-Backbone interact. energy: -1.195 local terms energy: -81.827753 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: 8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -150.572752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.572752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.572752 (E_RNA) where: Base-Base interactions energy: -64.204 where: short stacking energy: -42.948 Base-Backbone interact. energy: 0.120 local terms energy: -86.488712 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -452.397553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.397553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.397553 (E_RNA) where: Base-Base interactions energy: -310.561 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.138 local terms energy: -141.698385 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -36.519 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -392.335512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.335512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.335512 (E_RNA) where: Base-Base interactions energy: -262.757 where: short stacking energy: -113.318 Base-Backbone interact. energy: -0.591 local terms energy: -128.988010 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -26.742 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -370.947230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.947230 (E_RNA) where: Base-Base interactions energy: -248.886 where: short stacking energy: -120.285 Base-Backbone interact. energy: 0.181 local terms energy: -122.241359 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -383.482968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.482968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.482968 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -118.885 Base-Backbone interact. energy: -1.065 local terms energy: -130.638765 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -310.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.641685 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -98.535 Base-Backbone interact. energy: -1.089 local terms energy: -109.203002 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -292.157582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.157582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.157582 (E_RNA) where: Base-Base interactions energy: -195.671 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.511 local terms energy: -95.975645 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -279.688762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.688762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.688762 (E_RNA) where: Base-Base interactions energy: -166.890 where: short stacking energy: -81.140 Base-Backbone interact. energy: -0.616 local terms energy: -112.182727 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.317 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: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -253.415124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.415124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.415124 (E_RNA) where: Base-Base interactions energy: -147.678 where: short stacking energy: -75.619 Base-Backbone interact. energy: -0.169 local terms energy: -105.567522 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -140.179208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.179208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.179208 (E_RNA) where: Base-Base interactions energy: -63.782 where: short stacking energy: -52.290 Base-Backbone interact. energy: -0.437 local terms energy: -75.960476 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -2.538 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -138.637420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.637420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.637420 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.186 local terms energy: -90.765226 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -6.579 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -402.307625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.307625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.307625 (E_RNA) where: Base-Base interactions energy: -271.105 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.163 local terms energy: -131.040051 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -434.823817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.823817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.823817 (E_RNA) where: Base-Base interactions energy: -300.440 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.424 local terms energy: -133.960032 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -402.265694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.265694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.265694 (E_RNA) where: Base-Base interactions energy: -268.634 where: short stacking energy: -130.263 Base-Backbone interact. energy: 0.249 local terms energy: -133.881016 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -37.567 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -358.642612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.642612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.642612 (E_RNA) where: Base-Base interactions energy: -239.905 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.991 local terms energy: -117.746103 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -279.011217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.011217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.011217 (E_RNA) where: Base-Base interactions energy: -159.535 where: short stacking energy: -81.327 Base-Backbone interact. energy: -1.413 local terms energy: -118.063087 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -264.069527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.069527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.069527 (E_RNA) where: Base-Base interactions energy: -158.467 where: short stacking energy: -71.503 Base-Backbone interact. energy: -1.166 local terms energy: -104.437175 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -290.344367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.344367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.344367 (E_RNA) where: Base-Base interactions energy: -192.500 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.036 local terms energy: -97.808474 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -242.985743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.985743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.985743 (E_RNA) where: Base-Base interactions energy: -139.570 where: short stacking energy: -63.357 Base-Backbone interact. energy: -0.553 local terms energy: -102.861901 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -139.413788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.413788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.413788 (E_RNA) where: Base-Base interactions energy: -53.759 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.632 local terms energy: -85.022795 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -120.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.203639 (E_RNA) where: Base-Base interactions energy: -51.057 where: short stacking energy: -34.898 Base-Backbone interact. energy: 1.135 local terms energy: -70.281264 where: bonds (distance) C4'-P energy: -8.647 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -406.085979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.085979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.085979 (E_RNA) where: Base-Base interactions energy: -264.891 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.220 local terms energy: -140.975459 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -16.561 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: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -430.694385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.694385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.694385 (E_RNA) where: Base-Base interactions energy: -290.728 where: short stacking energy: -129.178 Base-Backbone interact. energy: -1.311 local terms energy: -138.654988 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.678 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: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -409.484909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.484909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.484909 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.257 local terms energy: -139.553044 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -35.366 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -360.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.946092 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -110.155 Base-Backbone interact. energy: 1.138 local terms energy: -122.604391 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -291.728124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.728124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.728124 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -82.147 Base-Backbone interact. energy: 0.376 local terms energy: -112.804912 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -307.490940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.490940 (E_RNA) where: Base-Base interactions energy: -196.903 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.454 local terms energy: -110.133736 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -198.578744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.578744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.578744 (E_RNA) where: Base-Base interactions energy: -121.544 where: short stacking energy: -67.661 Base-Backbone interact. energy: -0.426 local terms energy: -76.609333 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -220.100023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.100023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.100023 (E_RNA) where: Base-Base interactions energy: -134.601 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.758 local terms energy: -84.741458 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -6.675 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -136.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.627747 (E_RNA) where: Base-Base interactions energy: -40.805 where: short stacking energy: -37.872 Base-Backbone interact. energy: 0.763 local terms energy: -96.585834 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -170.840576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.840576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.840576 (E_RNA) where: Base-Base interactions energy: -93.672 where: short stacking energy: -59.605 Base-Backbone interact. energy: -0.382 local terms energy: -76.786719 where: bonds (distance) C4'-P energy: -6.734 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -411.282985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.282985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.282985 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -121.902 Base-Backbone interact. energy: 4.154 local terms energy: -139.795077 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -32.566 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -428.725636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.725636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.725636 (E_RNA) where: Base-Base interactions energy: -293.309 where: short stacking energy: -136.047 Base-Backbone interact. energy: -1.432 local terms energy: -133.985001 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -36.643 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: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -407.609105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.609105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.609105 (E_RNA) where: Base-Base interactions energy: -282.656 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.301 local terms energy: -124.651731 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -34.257 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -364.814698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.814698 (E_RNA) where: Base-Base interactions energy: -246.924 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.953 local terms energy: -116.938075 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -326.879543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.879543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.879543 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.063 local terms energy: -117.988902 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -259.981625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.981625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.981625 (E_RNA) where: Base-Base interactions energy: -164.300 where: short stacking energy: -85.479 Base-Backbone interact. energy: -1.138 local terms energy: -94.543558 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -239.129259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.129259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.129259 (E_RNA) where: Base-Base interactions energy: -145.098 where: short stacking energy: -68.969 Base-Backbone interact. energy: 4.031 local terms energy: -98.062359 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -163.600211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.600211 (E_RNA) where: Base-Base interactions energy: -73.555 where: short stacking energy: -47.977 Base-Backbone interact. energy: -0.374 local terms energy: -89.671628 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -144.201469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.201469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.201469 (E_RNA) where: Base-Base interactions energy: -53.622 where: short stacking energy: -53.622 Base-Backbone interact. energy: 1.203 local terms energy: -91.783014 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -135.789361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.789361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.789361 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.807 local terms energy: -79.818506 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: 3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -411.144266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.144266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.144266 (E_RNA) where: Base-Base interactions energy: -284.573 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.537 local terms energy: -126.033971 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.743 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -442.061876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.061876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.061876 (E_RNA) where: Base-Base interactions energy: -313.209 where: short stacking energy: -139.266 Base-Backbone interact. energy: -1.539 local terms energy: -127.313869 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -397.285698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.285698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.285698 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.138 local terms energy: -129.839882 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -338.427728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.427728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.427728 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -90.551 Base-Backbone interact. energy: -1.001 local terms energy: -109.904423 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -356.132189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.132189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.132189 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -105.913 Base-Backbone interact. energy: 3.914 local terms energy: -130.993547 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -266.762288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.762288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.762288 (E_RNA) where: Base-Base interactions energy: -162.288 where: short stacking energy: -83.053 Base-Backbone interact. energy: 0.036 local terms energy: -104.510871 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -232.336456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.336456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.336456 (E_RNA) where: Base-Base interactions energy: -140.272 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.334 local terms energy: -91.730990 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -12.353 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: 25 Temperature: 1.250000 Total energy: -152.464681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.464681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.464681 (E_RNA) where: Base-Base interactions energy: -59.989 where: short stacking energy: -43.577 Base-Backbone interact. energy: 1.927 local terms energy: -94.402891 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -158.104113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.104113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.104113 (E_RNA) where: Base-Base interactions energy: -76.951 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.354 local terms energy: -80.798690 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -120.527511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527511 (E_RNA) where: Base-Base interactions energy: -38.931 where: short stacking energy: -35.642 Base-Backbone interact. energy: -0.762 local terms energy: -80.834699 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -430.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.388049 (E_RNA) where: Base-Base interactions energy: -296.674 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.814 local terms energy: -132.900031 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -396.360570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.360570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.360570 (E_RNA) where: Base-Base interactions energy: -275.785 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.074 local terms energy: -120.501661 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -418.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.696109 (E_RNA) where: Base-Base interactions energy: -275.240 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.250 local terms energy: -143.206792 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -34.341 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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -379.358703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.358703 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.378 local terms energy: -134.115464 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -29.386 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -356.927814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.927814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.927814 (E_RNA) where: Base-Base interactions energy: -238.339 where: short stacking energy: -112.939 Base-Backbone interact. energy: 0.143 local terms energy: -118.731665 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -270.790076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.790076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.790076 (E_RNA) where: Base-Base interactions energy: -164.167 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.421 local terms energy: -106.202395 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -18.559 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -173.624439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.624439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.624439 (E_RNA) where: Base-Base interactions energy: -80.088 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.273 local terms energy: -93.263629 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -172.359448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.359448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.359448 (E_RNA) where: Base-Base interactions energy: -78.264 where: short stacking energy: -70.800 Base-Backbone interact. energy: 0.407 local terms energy: -94.503140 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -12.485 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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -132.925309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.925309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.925309 (E_RNA) where: Base-Base interactions energy: -46.885 where: short stacking energy: -46.885 Base-Backbone interact. energy: 0.951 local terms energy: -86.991448 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -129.244029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.244029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.244029 (E_RNA) where: Base-Base interactions energy: -54.782 where: short stacking energy: -38.723 Base-Backbone interact. energy: 0.561 local terms energy: -75.023602 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: 3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -434.221391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.221391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.221391 (E_RNA) where: Base-Base interactions energy: -289.921 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.720 local terms energy: -143.580696 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -34.524 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -434.618406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.618406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.618406 (E_RNA) where: Base-Base interactions energy: -297.221 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.094 local terms energy: -137.303109 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.057 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -375.189603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.189603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189603 (E_RNA) where: Base-Base interactions energy: -262.264 where: short stacking energy: -99.960 Base-Backbone interact. energy: -1.237 local terms energy: -111.688582 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -22.582 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -391.763678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.763678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.763678 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.655 local terms energy: -131.948306 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -346.700670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.700670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.700670 (E_RNA) where: Base-Base interactions energy: -229.446 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.678 local terms energy: -116.576261 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -260.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.832654 (E_RNA) where: Base-Base interactions energy: -155.712 where: short stacking energy: -73.472 Base-Backbone interact. energy: -1.085 local terms energy: -104.035561 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -176.665689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.665689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.665689 (E_RNA) where: Base-Base interactions energy: -103.706 where: short stacking energy: -44.162 Base-Backbone interact. energy: 0.082 local terms energy: -73.042054 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -133.863055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.863055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.863055 (E_RNA) where: Base-Base interactions energy: -43.309 where: short stacking energy: -37.379 Base-Backbone interact. energy: -0.746 local terms energy: -89.808069 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -128.626936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.626936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.626936 (E_RNA) where: Base-Base interactions energy: -45.009 where: short stacking energy: -42.436 Base-Backbone interact. energy: -1.073 local terms energy: -82.545311 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: 2.208 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -128.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.725234 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.116 local terms energy: -82.700026 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -438.074449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.074449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.074449 (E_RNA) where: Base-Base interactions energy: -307.289 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.249 local terms energy: -130.536376 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -431.183343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.183343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.183343 (E_RNA) where: Base-Base interactions energy: -288.411 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.061 local terms energy: -142.711932 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -398.037024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.037024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.037024 (E_RNA) where: Base-Base interactions energy: -262.757 where: short stacking energy: -103.914 Base-Backbone interact. energy: -1.183 local terms energy: -134.097401 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -347.669915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.669915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.669915 (E_RNA) where: Base-Base interactions energy: -239.466 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.518 local terms energy: -107.686324 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -362.868594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.868594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868594 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -114.706 Base-Backbone interact. energy: 1.667 local terms energy: -124.663474 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -259.741856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.741856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.741856 (E_RNA) where: Base-Base interactions energy: -151.063 where: short stacking energy: -81.930 Base-Backbone interact. energy: -2.396 local terms energy: -106.283057 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -15.514 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -185.836838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.836838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.836838 (E_RNA) where: Base-Base interactions energy: -94.132 where: short stacking energy: -68.241 Base-Backbone interact. energy: 0.413 local terms energy: -92.117431 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -11.455 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -152.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.234029 (E_RNA) where: Base-Base interactions energy: -71.114 where: short stacking energy: -52.822 Base-Backbone interact. energy: -1.384 local terms energy: -79.735761 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -140.198387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.198387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.198387 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.460 local terms energy: -68.237002 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -126.826574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.826574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.826574 (E_RNA) where: Base-Base interactions energy: -49.001 where: short stacking energy: -43.099 Base-Backbone interact. energy: -0.305 local terms energy: -77.520653 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -444.486950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.486950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.486950 (E_RNA) where: Base-Base interactions energy: -302.946 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.569 local terms energy: -140.972114 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -425.438504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.438504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.438504 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -132.509 Base-Backbone interact. energy: -1.461 local terms energy: -147.650285 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -417.124440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.124440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.124440 (E_RNA) where: Base-Base interactions energy: -286.482 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.774 local terms energy: -129.867890 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -366.301818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.301818 (E_RNA) where: Base-Base interactions energy: -238.392 where: short stacking energy: -105.680 Base-Backbone interact. energy: -1.154 local terms energy: -126.755758 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -318.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.172916 (E_RNA) where: Base-Base interactions energy: -192.042 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.266 local terms energy: -125.865015 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -206.018488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.018488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.018488 (E_RNA) where: Base-Base interactions energy: -101.200 where: short stacking energy: -63.244 Base-Backbone interact. energy: 0.066 local terms energy: -104.884016 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -239.596346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.596346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.596346 (E_RNA) where: Base-Base interactions energy: -149.549 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.219 local terms energy: -89.828777 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -14.973 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -148.330013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.330013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.330013 (E_RNA) where: Base-Base interactions energy: -65.535 where: short stacking energy: -45.923 Base-Backbone interact. energy: -0.681 local terms energy: -82.113927 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -145.813023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.813023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.813023 (E_RNA) where: Base-Base interactions energy: -59.360 where: short stacking energy: -30.879 Base-Backbone interact. energy: -0.389 local terms energy: -86.064764 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.019 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -131.794640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.794640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.794640 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -33.704 Base-Backbone interact. energy: 0.883 local terms energy: -74.389683 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -15.883 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -447.469782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.469782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.469782 (E_RNA) where: Base-Base interactions energy: -308.326 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.143 local terms energy: -139.000548 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -417.376883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.376883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.376883 (E_RNA) where: Base-Base interactions energy: -281.304 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.234 local terms energy: -135.838694 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -436.231347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.231347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.231347 (E_RNA) where: Base-Base interactions energy: -301.839 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.160 local terms energy: -134.232662 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -366.804238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.804238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.804238 (E_RNA) where: Base-Base interactions energy: -237.529 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.217 local terms energy: -129.057662 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -303.168330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.168330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.168330 (E_RNA) where: Base-Base interactions energy: -193.562 where: short stacking energy: -86.270 Base-Backbone interact. energy: -0.359 local terms energy: -109.247395 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -203.974573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.974573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.974573 (E_RNA) where: Base-Base interactions energy: -103.500 where: short stacking energy: -60.267 Base-Backbone interact. energy: 0.726 local terms energy: -101.200471 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -160.782158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.782158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.782158 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -57.061 Base-Backbone interact. energy: -1.787 local terms energy: -96.727096 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -233.323536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.323536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.323536 (E_RNA) where: Base-Base interactions energy: -128.014 where: short stacking energy: -61.732 Base-Backbone interact. energy: -1.437 local terms energy: -103.872571 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -160.926315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.926315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.926315 (E_RNA) where: Base-Base interactions energy: -76.185 where: short stacking energy: -40.756 Base-Backbone interact. energy: 0.764 local terms energy: -85.505195 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -128.828353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.828353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.828353 (E_RNA) where: Base-Base interactions energy: -46.622 where: short stacking energy: -28.780 Base-Backbone interact. energy: 0.116 local terms energy: -82.322694 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -1.279 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: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -448.337543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.337543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.337543 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.004 local terms energy: -135.775059 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -35.108 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -451.260770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.260770 (E_RNA) where: Base-Base interactions energy: -307.909 where: short stacking energy: -137.972 Base-Backbone interact. energy: 0.457 local terms energy: -143.808914 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -42.402 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: 31 Temperature: 1.000000 Total energy: -411.269947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.269947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.269947 (E_RNA) where: Base-Base interactions energy: -274.151 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.016 local terms energy: -137.102954 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -357.263764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.263764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.263764 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -105.178 Base-Backbone interact. energy: -0.339 local terms energy: -122.485480 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -340.119407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.119407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.119407 (E_RNA) where: Base-Base interactions energy: -221.039 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.075 local terms energy: -119.004740 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -167.544438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.544438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.544438 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -51.654 Base-Backbone interact. energy: -1.363 local terms energy: -81.942413 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -200.904184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.904184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.904184 (E_RNA) where: Base-Base interactions energy: -112.850 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.715 local terms energy: -87.339551 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -235.769693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.769693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.769693 (E_RNA) where: Base-Base interactions energy: -138.499 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.447 local terms energy: -96.823730 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -143.087703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.087703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.087703 (E_RNA) where: Base-Base interactions energy: -62.797 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.374 local terms energy: -79.917145 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -135.046877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.046877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.046877 (E_RNA) where: Base-Base interactions energy: -58.729 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.142 local terms energy: -76.176026 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -455.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.861229 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -137.415 Base-Backbone interact. energy: -3.330 local terms energy: -143.870119 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -38.398 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -433.049468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.049468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.049468 (E_RNA) where: Base-Base interactions energy: -299.321 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.907 local terms energy: -132.821955 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -412.193538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.193538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.193538 (E_RNA) where: Base-Base interactions energy: -280.709 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.119 local terms energy: -131.365145 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.105 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -356.490922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.490922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.490922 (E_RNA) where: Base-Base interactions energy: -231.382 where: short stacking energy: -101.956 Base-Backbone interact. energy: -0.871 local terms energy: -124.238050 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -31.988 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: 32 Temperature: 1.100000 Total energy: -332.710355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.710355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.710355 (E_RNA) where: Base-Base interactions energy: -214.265 where: short stacking energy: -91.671 Base-Backbone interact. energy: -1.108 local terms energy: -117.337013 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.312 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -166.789747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.789747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.789747 (E_RNA) where: Base-Base interactions energy: -80.997 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.177 local terms energy: -85.615370 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -281.515453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.515453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.515453 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -92.112 Base-Backbone interact. energy: -2.345 local terms energy: -102.854681 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -25.570 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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -181.622661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.622661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.622661 (E_RNA) where: Base-Base interactions energy: -96.198 where: short stacking energy: -63.091 Base-Backbone interact. energy: 2.215 local terms energy: -87.639383 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -139.623344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.623344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.623344 (E_RNA) where: Base-Base interactions energy: -55.186 where: short stacking energy: -40.870 Base-Backbone interact. energy: -1.122 local terms energy: -83.315478 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -124.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.057298 (E_RNA) where: Base-Base interactions energy: -57.600 where: short stacking energy: -27.889 Base-Backbone interact. energy: 1.716 local terms energy: -68.172566 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: 12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -451.156202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.156202 (E_RNA) where: Base-Base interactions energy: -302.170 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.560 local terms energy: -148.426972 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -438.769159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.769159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.769159 (E_RNA) where: Base-Base interactions energy: -297.974 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.367 local terms energy: -140.427901 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -414.335370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.335370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.335370 (E_RNA) where: Base-Base interactions energy: -282.160 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.019 local terms energy: -132.156302 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -36.679 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: 33 Temperature: 1.050000 Total energy: -379.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.158407 (E_RNA) where: Base-Base interactions energy: -254.267 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.354 local terms energy: -124.537727 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -342.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.991383 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -100.556 Base-Backbone interact. energy: -0.761 local terms energy: -121.002593 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -24.141 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -267.300188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.300188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.300188 (E_RNA) where: Base-Base interactions energy: -163.574 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.317 local terms energy: -103.408930 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -157.996862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.996862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.996862 (E_RNA) where: Base-Base interactions energy: -65.642 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.380 local terms energy: -91.974791 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -182.772024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.772024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.772024 (E_RNA) where: Base-Base interactions energy: -100.982 where: short stacking energy: -63.415 Base-Backbone interact. energy: -0.854 local terms energy: -80.936035 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -132.353987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.353987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.353987 (E_RNA) where: Base-Base interactions energy: -51.240 where: short stacking energy: -45.925 Base-Backbone interact. energy: -0.468 local terms energy: -80.645386 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -1.012 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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -138.759809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.759809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.759809 (E_RNA) where: Base-Base interactions energy: -53.429 where: short stacking energy: -32.101 Base-Backbone interact. energy: -0.444 local terms energy: -84.886807 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -10.724 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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -445.462376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.462376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.462376 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.158 local terms energy: -137.775075 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -446.444615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.444615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.444615 (E_RNA) where: Base-Base interactions energy: -296.105 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.249 local terms energy: -150.090355 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -415.196532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.196532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.196532 (E_RNA) where: Base-Base interactions energy: -281.668 where: short stacking energy: -135.611 Base-Backbone interact. energy: -0.199 local terms energy: -133.329932 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -380.747811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.747811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.747811 (E_RNA) where: Base-Base interactions energy: -265.992 where: short stacking energy: -105.667 Base-Backbone interact. energy: -1.422 local terms energy: -113.334261 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -353.074006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074006 (E_RNA) where: Base-Base interactions energy: -227.305 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.615 local terms energy: -125.153683 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -27.014 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -258.669509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669509 (E_RNA) where: Base-Base interactions energy: -149.551 where: short stacking energy: -69.932 Base-Backbone interact. energy: -0.798 local terms energy: -108.319932 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -215.577248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.577248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.577248 (E_RNA) where: Base-Base interactions energy: -115.257 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.166 local terms energy: -100.154880 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -150.758601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.758601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.758601 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -59.636 Base-Backbone interact. energy: -0.264 local terms energy: -87.825664 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -135.514759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.514759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.514759 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.791 local terms energy: -88.918112 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -2.446 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: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -130.606279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.606279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.606279 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.119 local terms energy: -72.157168 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -9.787 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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -428.732742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.732742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.732742 (E_RNA) where: Base-Base interactions energy: -285.797 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.673 local terms energy: -142.263098 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -32.323 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -451.998116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.998116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.998116 (E_RNA) where: Base-Base interactions energy: -306.497 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.153 local terms energy: -145.347637 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.891 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: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -404.296355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.296355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.296355 (E_RNA) where: Base-Base interactions energy: -273.167 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.672 local terms energy: -130.457352 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -360.692087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.692087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.692087 (E_RNA) where: Base-Base interactions energy: -238.779 where: short stacking energy: -107.308 Base-Backbone interact. energy: -0.736 local terms energy: -121.176899 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -25.329 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -384.202360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.202360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.202360 (E_RNA) where: Base-Base interactions energy: -265.681 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.798 local terms energy: -117.723357 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -228.928603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.928603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.928603 (E_RNA) where: Base-Base interactions energy: -119.929 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.208 local terms energy: -108.791758 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -284.456642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.456642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.456642 (E_RNA) where: Base-Base interactions energy: -183.134 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.463 local terms energy: -100.859470 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -16.530 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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -156.854033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.854033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.854033 (E_RNA) where: Base-Base interactions energy: -63.549 where: short stacking energy: -40.566 Base-Backbone interact. energy: -0.013 local terms energy: -93.291798 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -129.731181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.731181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.731181 (E_RNA) where: Base-Base interactions energy: -38.103 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.690 local terms energy: -90.937531 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -1.136 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -134.344725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.344725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.344725 (E_RNA) where: Base-Base interactions energy: -51.373 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.078 local terms energy: -82.893532 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -9.608 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -452.184786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.184786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.184786 (E_RNA) where: Base-Base interactions energy: -305.589 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.300 local terms energy: -146.295714 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -430.011295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.011295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.011295 (E_RNA) where: Base-Base interactions energy: -295.352 where: short stacking energy: -136.759 Base-Backbone interact. energy: -1.056 local terms energy: -133.603119 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -410.335793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.335793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.335793 (E_RNA) where: Base-Base interactions energy: -282.900 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.368 local terms energy: -127.067924 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -31.453 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -351.277830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.277830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.277830 (E_RNA) where: Base-Base interactions energy: -218.321 where: short stacking energy: -97.721 Base-Backbone interact. energy: -0.723 local terms energy: -132.233510 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -26.895 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -377.410203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.410203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.410203 (E_RNA) where: Base-Base interactions energy: -259.181 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.277 local terms energy: -117.953171 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -228.195855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195855 (E_RNA) where: Base-Base interactions energy: -138.078 where: short stacking energy: -79.269 Base-Backbone interact. energy: 0.200 local terms energy: -90.318338 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -283.447856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.447856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.447856 (E_RNA) where: Base-Base interactions energy: -164.162 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.185 local terms energy: -119.101403 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -136.099079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.099079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099079 (E_RNA) where: Base-Base interactions energy: -57.833 where: short stacking energy: -46.930 Base-Backbone interact. energy: 0.604 local terms energy: -78.869374 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -133.576225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576225 (E_RNA) where: Base-Base interactions energy: -51.462 where: short stacking energy: -49.339 Base-Backbone interact. energy: 1.383 local terms energy: -83.497782 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -8.431 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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -118.287640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.287640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.287640 (E_RNA) where: Base-Base interactions energy: -36.726 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.436 local terms energy: -81.126414 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -456.555396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.555396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.555396 (E_RNA) where: Base-Base interactions energy: -304.829 where: short stacking energy: -132.496 Base-Backbone interact. energy: -3.820 local terms energy: -147.906519 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.034 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -414.825796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.825796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.825796 (E_RNA) where: Base-Base interactions energy: -282.142 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.129 local terms energy: -132.554624 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -422.645962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.645962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.645962 (E_RNA) where: Base-Base interactions energy: -288.467 where: short stacking energy: -130.480 Base-Backbone interact. energy: -1.454 local terms energy: -132.725620 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.895 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -365.842526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.842526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.842526 (E_RNA) where: Base-Base interactions energy: -243.642 where: short stacking energy: -99.987 Base-Backbone interact. energy: -1.422 local terms energy: -120.778341 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -27.002 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: 37 Temperature: 1.100000 Total energy: -345.814689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.814689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.814689 (E_RNA) where: Base-Base interactions energy: -228.241 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.130 local terms energy: -117.443378 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -237.359219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.359219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.359219 (E_RNA) where: Base-Base interactions energy: -142.903 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.515 local terms energy: -93.941694 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -177.749411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.749411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.749411 (E_RNA) where: Base-Base interactions energy: -79.348 where: short stacking energy: -53.534 Base-Backbone interact. energy: -1.379 local terms energy: -97.022303 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -8.945 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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -137.836901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.836901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.836901 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -55.055 Base-Backbone interact. energy: 1.585 local terms energy: -77.717943 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -7.655 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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -143.204624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.204624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.204624 (E_RNA) where: Base-Base interactions energy: -64.670 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.526 local terms energy: -78.008335 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -113.473558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.473558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.473558 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -21.256 Base-Backbone interact. energy: -2.663 local terms energy: -68.010997 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: 8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -450.008422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.008422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.008422 (E_RNA) where: Base-Base interactions energy: -306.731 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.789 local terms energy: -142.488285 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -43.585 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: 38 Temperature: 0.950000 Total energy: -425.318039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.318039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.318039 (E_RNA) where: Base-Base interactions energy: -289.320 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.006 local terms energy: -135.992168 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -411.692796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.692796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.692796 (E_RNA) where: Base-Base interactions energy: -268.361 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.543 local terms energy: -142.788079 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -38.278 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -387.116319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.116319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.116319 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -100.876 Base-Backbone interact. energy: -1.033 local terms energy: -122.554469 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -361.864009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.864009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.864009 (E_RNA) where: Base-Base interactions energy: -243.102 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.675 local terms energy: -118.087147 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -31.665 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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -252.551780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.551780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.551780 (E_RNA) where: Base-Base interactions energy: -143.916 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.618 local terms energy: -108.018504 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -153.879979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.879979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.879979 (E_RNA) where: Base-Base interactions energy: -65.923 where: short stacking energy: -55.832 Base-Backbone interact. energy: -0.210 local terms energy: -87.747875 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -6.081 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -135.108381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.108381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.108381 (E_RNA) where: Base-Base interactions energy: -66.006 where: short stacking energy: -50.627 Base-Backbone interact. energy: 0.129 local terms energy: -69.231625 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -134.820001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.820001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.820001 (E_RNA) where: Base-Base interactions energy: -41.821 where: short stacking energy: -39.231 Base-Backbone interact. energy: -0.928 local terms energy: -92.071535 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -125.556066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.556066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.556066 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -43.374 Base-Backbone interact. energy: -0.228 local terms energy: -81.954156 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -448.925811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.925811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.925811 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.762 local terms energy: -140.641445 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -416.587815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.587815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.587815 (E_RNA) where: Base-Base interactions energy: -274.320 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.638 local terms energy: -141.630526 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.192 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -413.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.977533 (E_RNA) where: Base-Base interactions energy: -283.444 where: short stacking energy: -130.875 Base-Backbone interact. energy: 0.045 local terms energy: -130.578446 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -367.955506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.955506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.955506 (E_RNA) where: Base-Base interactions energy: -238.283 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.431 local terms energy: -129.241418 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -29.931 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: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -346.891559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.891559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891559 (E_RNA) where: Base-Base interactions energy: -233.508 where: short stacking energy: -100.299 Base-Backbone interact. energy: 5.587 local terms energy: -118.971381 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -259.544022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.544022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.544022 (E_RNA) where: Base-Base interactions energy: -149.286 where: short stacking energy: -72.462 Base-Backbone interact. energy: -0.879 local terms energy: -109.378988 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -10.128 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -164.665113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.665113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.665113 (E_RNA) where: Base-Base interactions energy: -83.672 where: short stacking energy: -53.249 Base-Backbone interact. energy: -0.484 local terms energy: -80.508724 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -141.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.700505 (E_RNA) where: Base-Base interactions energy: -53.921 where: short stacking energy: -42.529 Base-Backbone interact. energy: 0.343 local terms energy: -88.123168 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -147.615035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.615035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.615035 (E_RNA) where: Base-Base interactions energy: -67.373 where: short stacking energy: -53.567 Base-Backbone interact. energy: -0.543 local terms energy: -79.698629 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -128.132454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.132454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.132454 (E_RNA) where: Base-Base interactions energy: -43.781 where: short stacking energy: -42.174 Base-Backbone interact. energy: -0.118 local terms energy: -84.233548 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -459.750855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.750855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.750855 (E_RNA) where: Base-Base interactions energy: -305.197 where: short stacking energy: -138.470 Base-Backbone interact. energy: -2.572 local terms energy: -151.981768 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -414.035935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.035935 (E_RNA) where: Base-Base interactions energy: -275.680 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.282 local terms energy: -138.074383 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -416.296249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.296249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.296249 (E_RNA) where: Base-Base interactions energy: -287.780 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.388 local terms energy: -128.127736 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -36.693 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: 40 Temperature: 1.050000 Total energy: -384.960973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960973 (E_RNA) where: Base-Base interactions energy: -250.556 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.464 local terms energy: -133.940559 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -354.698681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.698681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.698681 (E_RNA) where: Base-Base interactions energy: -242.351 where: short stacking energy: -107.911 Base-Backbone interact. energy: 0.127 local terms energy: -112.475213 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -269.333461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.333461 (E_RNA) where: Base-Base interactions energy: -157.204 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.157 local terms energy: -111.971644 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -206.196877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.196877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.196877 (E_RNA) where: Base-Base interactions energy: -119.177 where: short stacking energy: -68.259 Base-Backbone interact. energy: -1.151 local terms energy: -85.868709 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -138.517718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.517718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.517718 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -48.834 Base-Backbone interact. energy: -0.176 local terms energy: -89.507576 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -140.128239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.128239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.128239 (E_RNA) where: Base-Base interactions energy: -60.751 where: short stacking energy: -38.470 Base-Backbone interact. energy: 0.372 local terms energy: -79.748727 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -121.749759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.749759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.749759 (E_RNA) where: Base-Base interactions energy: -48.371 where: short stacking energy: -36.909 Base-Backbone interact. energy: -2.497 local terms energy: -70.881919 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -454.902799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.902799 (E_RNA) where: Base-Base interactions energy: -307.867 where: short stacking energy: -141.403 Base-Backbone interact. energy: -1.767 local terms energy: -145.268627 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -419.161209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.161209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.161209 (E_RNA) where: Base-Base interactions energy: -276.456 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.543 local terms energy: -142.162766 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.766 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -423.826221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.826221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.826221 (E_RNA) where: Base-Base interactions energy: -284.252 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.113 local terms energy: -139.460802 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.022 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -358.862317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.862317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.862317 (E_RNA) where: Base-Base interactions energy: -226.503 where: short stacking energy: -113.095 Base-Backbone interact. energy: -1.056 local terms energy: -131.303885 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -33.722 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -361.366950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.366950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.366950 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.262 local terms energy: -124.389675 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -24.789 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -280.146760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.146760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.146760 (E_RNA) where: Base-Base interactions energy: -165.265 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.293 local terms energy: -114.588612 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -15.711 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -243.396132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.396132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.396132 (E_RNA) where: Base-Base interactions energy: -147.246 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.016 local terms energy: -96.134516 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -151.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.196230 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -45.681 Base-Backbone interact. energy: -0.325 local terms energy: -81.623104 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -218.485498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.485498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.485498 (E_RNA) where: Base-Base interactions energy: -131.234 where: short stacking energy: -64.022 Base-Backbone interact. energy: -1.408 local terms energy: -85.843600 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -129.568328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.568328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.568328 (E_RNA) where: Base-Base interactions energy: -49.638 where: short stacking energy: -45.554 Base-Backbone interact. energy: -1.009 local terms energy: -78.921563 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -454.152234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.152234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.152234 (E_RNA) where: Base-Base interactions energy: -311.834 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.021 local terms energy: -142.297720 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -426.476222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.476222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.476222 (E_RNA) where: Base-Base interactions energy: -290.784 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.080 local terms energy: -135.612267 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.145 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: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -420.736102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.736102 (E_RNA) where: Base-Base interactions energy: -286.645 where: short stacking energy: -134.067 Base-Backbone interact. energy: -1.636 local terms energy: -132.455033 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -368.436650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.436650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.436650 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.107 local terms energy: -107.386592 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -372.089352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.089352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.089352 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -122.458 Base-Backbone interact. energy: -1.005 local terms energy: -123.280993 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -36.013 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -264.517852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.517852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.517852 (E_RNA) where: Base-Base interactions energy: -146.058 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.402 local terms energy: -118.057431 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -235.642537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.642537 (E_RNA) where: Base-Base interactions energy: -144.768 where: short stacking energy: -79.325 Base-Backbone interact. energy: 3.920 local terms energy: -94.794478 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -151.348582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.348582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.348582 (E_RNA) where: Base-Base interactions energy: -72.672 where: short stacking energy: -61.485 Base-Backbone interact. energy: 0.408 local terms energy: -79.083881 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -247.035718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.035718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.035718 (E_RNA) where: Base-Base interactions energy: -149.291 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.094 local terms energy: -97.650301 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -18.997 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -114.542898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.542898 (E_RNA) where: Base-Base interactions energy: -36.739 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.470 local terms energy: -77.333934 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: 2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -457.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.023277 (E_RNA) where: Base-Base interactions energy: -312.462 where: short stacking energy: -134.006 Base-Backbone interact. energy: 0.599 local terms energy: -145.160008 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -43.382 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: 43 Temperature: 0.950000 Total energy: -423.038163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.038163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.038163 (E_RNA) where: Base-Base interactions energy: -282.890 where: short stacking energy: -137.991 Base-Backbone interact. energy: 0.574 local terms energy: -140.721494 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -421.894566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.894566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.894566 (E_RNA) where: Base-Base interactions energy: -273.120 where: short stacking energy: -126.805 Base-Backbone interact. energy: -0.074 local terms energy: -148.700568 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -364.640074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.640074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.640074 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.508 local terms energy: -114.440485 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -32.162 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: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -355.731045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.731045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.731045 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -105.397 Base-Backbone interact. energy: 0.946 local terms energy: -118.057653 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.043 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: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -270.988434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.988434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.988434 (E_RNA) where: Base-Base interactions energy: -148.074 where: short stacking energy: -77.632 Base-Backbone interact. energy: -1.125 local terms energy: -121.789528 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -26.157 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -242.877527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.877527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.877527 (E_RNA) where: Base-Base interactions energy: -135.098 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.646 local terms energy: -107.133485 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -259.768669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.768669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.768669 (E_RNA) where: Base-Base interactions energy: -154.917 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.550 local terms energy: -104.301448 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -151.687758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.687758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.687758 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.115 local terms energy: -101.873273 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -150.322463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.322463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.322463 (E_RNA) where: Base-Base interactions energy: -78.840 where: short stacking energy: -56.140 Base-Backbone interact. energy: 0.166 local terms energy: -71.648193 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -5.222 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -450.750122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.750122 (E_RNA) where: Base-Base interactions energy: -309.242 where: short stacking energy: -127.492 Base-Backbone interact. energy: -1.129 local terms energy: -140.378698 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -422.728507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.728507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.728507 (E_RNA) where: Base-Base interactions energy: -281.337 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.123 local terms energy: -141.268158 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -411.487357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.487357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.487357 (E_RNA) where: Base-Base interactions energy: -275.311 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.194 local terms energy: -135.982879 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.075 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -369.216031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.216031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216031 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.669 local terms energy: -127.885139 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -323.231443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.231443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.231443 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.242 local terms energy: -113.305188 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -262.444774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.444774 (E_RNA) where: Base-Base interactions energy: -152.061 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.076 local terms energy: -110.308160 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -19.405 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -261.232822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.232822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.232822 (E_RNA) where: Base-Base interactions energy: -151.963 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.793 local terms energy: -108.476271 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -18.566 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -217.373251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.373251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.373251 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -65.500 Base-Backbone interact. energy: 0.262 local terms energy: -95.490993 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -11.976 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -144.344903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.344903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.344903 (E_RNA) where: Base-Base interactions energy: -55.220 where: short stacking energy: -35.980 Base-Backbone interact. energy: 1.772 local terms energy: -90.897231 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -18.772 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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -119.218217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.218217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.218217 (E_RNA) where: Base-Base interactions energy: -45.546 where: short stacking energy: -31.463 Base-Backbone interact. energy: 2.149 local terms energy: -75.821892 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: 1.486 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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -458.243020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.243020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.243020 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.091 local terms energy: -143.995309 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -429.223793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.223793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.223793 (E_RNA) where: Base-Base interactions energy: -285.954 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.033 local terms energy: -143.236783 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -404.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.261372 (E_RNA) where: Base-Base interactions energy: -267.473 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.141 local terms energy: -136.647689 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -359.224337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.224337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.224337 (E_RNA) where: Base-Base interactions energy: -234.842 where: short stacking energy: -112.363 Base-Backbone interact. energy: -0.737 local terms energy: -123.644671 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -363.585079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.585079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.585079 (E_RNA) where: Base-Base interactions energy: -239.680 where: short stacking energy: -112.899 Base-Backbone interact. energy: 0.591 local terms energy: -124.496003 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -30.198 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: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -263.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.467072 (E_RNA) where: Base-Base interactions energy: -156.534 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.403 local terms energy: -106.529731 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -257.429851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.429851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.429851 (E_RNA) where: Base-Base interactions energy: -155.481 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.568 local terms energy: -101.380525 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -219.763822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.763822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.763822 (E_RNA) where: Base-Base interactions energy: -117.541 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.782 local terms energy: -101.440645 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -141.720535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.720535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.720535 (E_RNA) where: Base-Base interactions energy: -70.429 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.239 local terms energy: -71.052459 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -137.151955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.151955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.151955 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -47.612 Base-Backbone interact. energy: -0.480 local terms energy: -84.314778 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -435.862564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.862564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.862564 (E_RNA) where: Base-Base interactions energy: -301.445 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.249 local terms energy: -134.168378 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -446.778674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.778674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.778674 (E_RNA) where: Base-Base interactions energy: -302.137 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.701 local terms energy: -143.940295 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -412.647761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.647761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.647761 (E_RNA) where: Base-Base interactions energy: -277.848 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.122 local terms energy: -134.677586 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -391.759352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.759352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.759352 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.224 local terms energy: -132.741178 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -32.765 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -335.612506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.612506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.612506 (E_RNA) where: Base-Base interactions energy: -232.187 where: short stacking energy: -96.709 Base-Backbone interact. energy: 1.335 local terms energy: -104.760516 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -26.294 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: 46 Temperature: 1.150000 Total energy: -274.101087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.101087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.101087 (E_RNA) where: Base-Base interactions energy: -161.916 where: short stacking energy: -90.721 Base-Backbone interact. energy: 1.441 local terms energy: -113.625680 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -254.020633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.020633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.020633 (E_RNA) where: Base-Base interactions energy: -148.187 where: short stacking energy: -73.838 Base-Backbone interact. energy: -0.328 local terms energy: -105.506411 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -283.350323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.350323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.350323 (E_RNA) where: Base-Base interactions energy: -165.962 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.472 local terms energy: -116.915832 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.328 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -155.401945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.401945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.401945 (E_RNA) where: Base-Base interactions energy: -85.601 where: short stacking energy: -51.018 Base-Backbone interact. energy: 2.903 local terms energy: -72.703809 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -126.757808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.757808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.757808 (E_RNA) where: Base-Base interactions energy: -45.311 where: short stacking energy: -38.379 Base-Backbone interact. energy: 0.858 local terms energy: -82.304693 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -1.497 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -450.894633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.894633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.894633 (E_RNA) where: Base-Base interactions energy: -298.131 where: short stacking energy: -123.155 Base-Backbone interact. energy: -0.176 local terms energy: -152.587740 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.546 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: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -444.537410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.537410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.537410 (E_RNA) where: Base-Base interactions energy: -299.305 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.253 local terms energy: -144.979721 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -406.920358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.920358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.920358 (E_RNA) where: Base-Base interactions energy: -280.349 where: short stacking energy: -112.517 Base-Backbone interact. energy: 0.346 local terms energy: -126.918025 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -398.798893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.798893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.798893 (E_RNA) where: Base-Base interactions energy: -275.626 where: short stacking energy: -129.686 Base-Backbone interact. energy: -0.235 local terms energy: -122.937320 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -36.259 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -346.359102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.359102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.359102 (E_RNA) where: Base-Base interactions energy: -223.463 where: short stacking energy: -109.248 Base-Backbone interact. energy: 0.479 local terms energy: -123.375572 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -28.906 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -272.465092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.465092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.465092 (E_RNA) where: Base-Base interactions energy: -168.763 where: short stacking energy: -77.453 Base-Backbone interact. energy: 0.556 local terms energy: -104.257429 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -265.695711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.695711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.695711 (E_RNA) where: Base-Base interactions energy: -148.983 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.448 local terms energy: -116.265280 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -269.720673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.720673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.720673 (E_RNA) where: Base-Base interactions energy: -165.282 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.642 local terms energy: -103.797404 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -130.343872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.343872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.343872 (E_RNA) where: Base-Base interactions energy: -51.974 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.429 local terms energy: -77.940940 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -148.332196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.332196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.332196 (E_RNA) where: Base-Base interactions energy: -65.254 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.586 local terms energy: -82.491690 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -448.452210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.452210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.452210 (E_RNA) where: Base-Base interactions energy: -304.229 where: short stacking energy: -128.189 Base-Backbone interact. energy: 1.879 local terms energy: -146.101324 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -446.759944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.759944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759944 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.422 local terms energy: -140.847100 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -39.014 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -398.415214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.415214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415214 (E_RNA) where: Base-Base interactions energy: -279.075 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.049 local terms energy: -119.291565 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -411.169610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.169610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.169610 (E_RNA) where: Base-Base interactions energy: -275.111 where: short stacking energy: -122.516 Base-Backbone interact. energy: -1.249 local terms energy: -134.809347 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -344.138363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.138363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.138363 (E_RNA) where: Base-Base interactions energy: -221.461 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.214 local terms energy: -122.463485 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -276.722012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.722012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.722012 (E_RNA) where: Base-Base interactions energy: -162.156 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.196 local terms energy: -114.369243 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -24.674 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -279.667666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.667666 (E_RNA) where: Base-Base interactions energy: -181.067 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.423 local terms energy: -98.176936 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -249.954643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.954643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.954643 (E_RNA) where: Base-Base interactions energy: -154.845 where: short stacking energy: -79.396 Base-Backbone interact. energy: -1.225 local terms energy: -93.884489 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -18.334 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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -128.151387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.151387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.151387 (E_RNA) where: Base-Base interactions energy: -43.847 where: short stacking energy: -39.533 Base-Backbone interact. energy: 3.699 local terms energy: -88.003520 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -120.403618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.403618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.403618 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -52.414 Base-Backbone interact. energy: -0.355 local terms energy: -66.547817 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -448.438278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.438278 (E_RNA) where: Base-Base interactions energy: -302.904 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.703 local terms energy: -144.831224 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -443.137333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.137333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.137333 (E_RNA) where: Base-Base interactions energy: -296.198 where: short stacking energy: -130.472 Base-Backbone interact. energy: -0.928 local terms energy: -146.011015 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -38.863 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -423.161301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.161301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.161301 (E_RNA) where: Base-Base interactions energy: -283.194 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.090 local terms energy: -139.876830 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -40.468 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -421.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.118485 (E_RNA) where: Base-Base interactions energy: -281.045 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.586 local terms energy: -139.487996 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -340.973889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.973889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.973889 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.206 local terms energy: -118.223163 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -24.213 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -303.051758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.051758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.051758 (E_RNA) where: Base-Base interactions energy: -187.084 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.226 local terms energy: -115.741487 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -241.323942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.323942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.323942 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.843 local terms energy: -98.636203 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -256.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.594470 (E_RNA) where: Base-Base interactions energy: -145.055 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.015 local terms energy: -111.524024 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -141.332657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.332657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.332657 (E_RNA) where: Base-Base interactions energy: -58.614 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.387 local terms energy: -82.331346 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -129.294155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.294155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.294155 (E_RNA) where: Base-Base interactions energy: -63.253 where: short stacking energy: -47.967 Base-Backbone interact. energy: 0.245 local terms energy: -66.285600 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: 0.192 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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -454.668137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.668137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.668137 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.702 local terms energy: -143.818715 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -441.634726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.634726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.634726 (E_RNA) where: Base-Base interactions energy: -299.894 where: short stacking energy: -141.203 Base-Backbone interact. energy: 0.187 local terms energy: -141.927886 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.365 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -416.596342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.596342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.596342 (E_RNA) where: Base-Base interactions energy: -277.180 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.013 local terms energy: -139.402783 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -414.109210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.109210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.109210 (E_RNA) where: Base-Base interactions energy: -271.043 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.002 local terms energy: -143.064331 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -35.577 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -339.766944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.766944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.766944 (E_RNA) where: Base-Base interactions energy: -231.230 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.297 local terms energy: -108.240294 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -314.190489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.190489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.190489 (E_RNA) where: Base-Base interactions energy: -196.879 where: short stacking energy: -96.882 Base-Backbone interact. energy: -0.440 local terms energy: -116.871446 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.074 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: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -260.298011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298011 (E_RNA) where: Base-Base interactions energy: -151.603 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.561 local terms energy: -108.134304 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -234.664882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.664882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.664882 (E_RNA) where: Base-Base interactions energy: -137.981 where: short stacking energy: -63.214 Base-Backbone interact. energy: 0.751 local terms energy: -97.434700 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -10.607 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -138.723688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.723688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.723688 (E_RNA) where: Base-Base interactions energy: -57.315 where: short stacking energy: -39.639 Base-Backbone interact. energy: 0.388 local terms energy: -81.797232 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -117.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.845133 (E_RNA) where: Base-Base interactions energy: -47.141 where: short stacking energy: -26.922 Base-Backbone interact. energy: -1.248 local terms energy: -69.456158 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: 3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -454.229741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.229741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.229741 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -141.108 Base-Backbone interact. energy: -2.034 local terms energy: -143.102246 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -436.150236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.150236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.150236 (E_RNA) where: Base-Base interactions energy: -292.759 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.031 local terms energy: -143.360887 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.469 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -421.943671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.943671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.943671 (E_RNA) where: Base-Base interactions energy: -289.790 where: short stacking energy: -144.765 Base-Backbone interact. energy: 2.193 local terms energy: -134.346104 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -38.766 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -417.245264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.245264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.245264 (E_RNA) where: Base-Base interactions energy: -276.194 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.613 local terms energy: -140.438384 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.457 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -334.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.816767 (E_RNA) where: Base-Base interactions energy: -217.177 where: short stacking energy: -94.749 Base-Backbone interact. energy: -0.204 local terms energy: -117.435599 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -292.783848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.783848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.783848 (E_RNA) where: Base-Base interactions energy: -166.056 where: short stacking energy: -88.558 Base-Backbone interact. energy: -0.174 local terms energy: -126.553360 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -233.898690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.898690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.898690 (E_RNA) where: Base-Base interactions energy: -123.666 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.394 local terms energy: -109.838470 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -253.926944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.926944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.926944 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.189 local terms energy: -103.096931 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -11.793 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -129.661725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.661725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.661725 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -37.590 Base-Backbone interact. energy: -0.547 local terms energy: -84.405726 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -1.537 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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -132.393046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.393046 (E_RNA) where: Base-Base interactions energy: -54.429 where: short stacking energy: -35.193 Base-Backbone interact. energy: -0.368 local terms energy: -77.596032 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -445.785847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.785847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.785847 (E_RNA) where: Base-Base interactions energy: -308.301 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.192 local terms energy: -137.293344 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -420.078720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.078720 (E_RNA) where: Base-Base interactions energy: -286.731 where: short stacking energy: -137.526 Base-Backbone interact. energy: 0.255 local terms energy: -133.602316 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -400.044093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.044093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.044093 (E_RNA) where: Base-Base interactions energy: -272.687 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.131 local terms energy: -127.226849 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -395.037599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.037599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.037599 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.833 local terms energy: -133.940227 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -304.338037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.338037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.338037 (E_RNA) where: Base-Base interactions energy: -183.457 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.605 local terms energy: -120.276211 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -23.906 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: 52 Temperature: 1.150000 Total energy: -308.070102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.070102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.070102 (E_RNA) where: Base-Base interactions energy: -183.088 where: short stacking energy: -93.425 Base-Backbone interact. energy: -0.269 local terms energy: -124.713567 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -276.274267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.274267 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -85.079 Base-Backbone interact. energy: 0.101 local terms energy: -100.881490 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -233.741467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.741467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.741467 (E_RNA) where: Base-Base interactions energy: -131.566 where: short stacking energy: -66.661 Base-Backbone interact. energy: 0.427 local terms energy: -102.602806 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -15.582 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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -149.892204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.892204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.892204 (E_RNA) where: Base-Base interactions energy: -53.794 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.494 local terms energy: -95.603819 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -132.809519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.809519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.809519 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -30.740 Base-Backbone interact. energy: 0.271 local terms energy: -73.692089 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: 4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -448.208960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.208960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.208960 (E_RNA) where: Base-Base interactions energy: -310.847 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.058 local terms energy: -137.304118 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -429.125469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.125469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.125469 (E_RNA) where: Base-Base interactions energy: -285.096 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.005 local terms energy: -144.024597 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -432.105531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.105531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.105531 (E_RNA) where: Base-Base interactions energy: -294.069 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.017 local terms energy: -138.019142 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -414.961299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.961299 (E_RNA) where: Base-Base interactions energy: -285.268 where: short stacking energy: -136.304 Base-Backbone interact. energy: 0.924 local terms energy: -130.617407 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -314.879450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.879450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.879450 (E_RNA) where: Base-Base interactions energy: -201.889 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.662 local terms energy: -112.329170 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -322.577099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.577099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.577099 (E_RNA) where: Base-Base interactions energy: -207.750 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.334 local terms energy: -114.493132 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -288.236597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.236597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.236597 (E_RNA) where: Base-Base interactions energy: -175.714 where: short stacking energy: -89.979 Base-Backbone interact. energy: -0.523 local terms energy: -111.999927 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -17.657 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: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -249.995749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.995749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.995749 (E_RNA) where: Base-Base interactions energy: -147.025 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.246 local terms energy: -102.724295 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -157.258613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.258613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.258613 (E_RNA) where: Base-Base interactions energy: -73.514 where: short stacking energy: -54.419 Base-Backbone interact. energy: -1.029 local terms energy: -82.715313 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -128.312658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.312658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.312658 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -46.367 Base-Backbone interact. energy: 0.855 local terms energy: -82.800704 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -462.182593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.182593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.182593 (E_RNA) where: Base-Base interactions energy: -313.901 where: short stacking energy: -144.678 Base-Backbone interact. energy: 1.417 local terms energy: -149.698303 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -44.543 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -406.201283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.201283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.201283 (E_RNA) where: Base-Base interactions energy: -271.655 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.066 local terms energy: -134.480339 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -420.650611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.650611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.650611 (E_RNA) where: Base-Base interactions energy: -291.407 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.078 local terms energy: -129.165623 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -392.554510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.554510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.554510 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -121.916 Base-Backbone interact. energy: 2.308 local terms energy: -135.144233 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -319.333633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.333633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.333633 (E_RNA) where: Base-Base interactions energy: -210.887 where: short stacking energy: -95.703 Base-Backbone interact. energy: -0.511 local terms energy: -107.935585 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -334.828026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.828026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.828026 (E_RNA) where: Base-Base interactions energy: -219.680 where: short stacking energy: -96.360 Base-Backbone interact. energy: -0.032 local terms energy: -115.115684 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -263.659820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.659820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.659820 (E_RNA) where: Base-Base interactions energy: -169.109 where: short stacking energy: -76.962 Base-Backbone interact. energy: -0.661 local terms energy: -93.890127 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -261.738377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.738377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.738377 (E_RNA) where: Base-Base interactions energy: -151.038 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.564 local terms energy: -110.136008 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -166.551946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.551946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.551946 (E_RNA) where: Base-Base interactions energy: -71.596 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.290 local terms energy: -94.665355 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -141.189465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.189465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.189465 (E_RNA) where: Base-Base interactions energy: -81.381 where: short stacking energy: -46.256 Base-Backbone interact. energy: 0.381 local terms energy: -60.190163 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -451.291166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.291166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.291166 (E_RNA) where: Base-Base interactions energy: -310.351 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.711 local terms energy: -140.229434 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.264 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -455.887009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.887009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.887009 (E_RNA) where: Base-Base interactions energy: -310.175 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.662 local terms energy: -145.050064 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.122 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -401.413733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.413733 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.145 local terms energy: -133.781537 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -395.298833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.298833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.298833 (E_RNA) where: Base-Base interactions energy: -258.092 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.072 local terms energy: -137.134576 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -33.827 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: 55 Temperature: 1.100000 Total energy: -331.306240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.306240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.306240 (E_RNA) where: Base-Base interactions energy: -208.803 where: short stacking energy: -104.718 Base-Backbone interact. energy: -1.601 local terms energy: -120.902300 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -28.215 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -335.514995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.514995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.514995 (E_RNA) where: Base-Base interactions energy: -228.838 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.561 local terms energy: -106.115984 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.680 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -246.405962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.405962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.405962 (E_RNA) where: Base-Base interactions energy: -156.823 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.498 local terms energy: -89.084872 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -17.303 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -168.925227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.925227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.925227 (E_RNA) where: Base-Base interactions energy: -79.531 where: short stacking energy: -40.807 Base-Backbone interact. energy: -0.684 local terms energy: -88.710729 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -0.955 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -242.877638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.877638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.877638 (E_RNA) where: Base-Base interactions energy: -158.075 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.455 local terms energy: -84.347807 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -125.261339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.261339 (E_RNA) where: Base-Base interactions energy: -35.352 where: short stacking energy: -34.490 Base-Backbone interact. energy: 0.411 local terms energy: -90.321171 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -461.056795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.056795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056795 (E_RNA) where: Base-Base interactions energy: -321.549 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.583 local terms energy: -138.924767 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -42.104 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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -441.995433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995433 (E_RNA) where: Base-Base interactions energy: -305.106 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.067 local terms energy: -136.822677 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -403.758973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.758973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.758973 (E_RNA) where: Base-Base interactions energy: -277.230 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.256 local terms energy: -126.272204 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -17.798 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -408.672965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.672965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.672965 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.046 local terms energy: -130.797493 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.929 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -348.649150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.649150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.649150 (E_RNA) where: Base-Base interactions energy: -227.913 where: short stacking energy: -108.283 Base-Backbone interact. energy: -0.056 local terms energy: -120.679729 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -313.011941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.011941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.011941 (E_RNA) where: Base-Base interactions energy: -210.892 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.446 local terms energy: -101.673017 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -276.606760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.606760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.606760 (E_RNA) where: Base-Base interactions energy: -166.187 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.654 local terms energy: -109.765546 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -24.462 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -154.928192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.928192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.928192 (E_RNA) where: Base-Base interactions energy: -72.145 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.778 local terms energy: -82.005297 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -222.712575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.712575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.712575 (E_RNA) where: Base-Base interactions energy: -138.467 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.558 local terms energy: -83.688187 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -120.344102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.344102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.344102 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.193 local terms energy: -75.590434 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -451.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.368387 (E_RNA) where: Base-Base interactions energy: -322.724 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.079 local terms energy: -128.566016 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -39.343 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -454.746756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.746756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746756 (E_RNA) where: Base-Base interactions energy: -320.487 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.221 local terms energy: -134.038221 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -40.007 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -419.929292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.929292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.929292 (E_RNA) where: Base-Base interactions energy: -291.058 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.090 local terms energy: -128.781915 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -407.707803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.707803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.707803 (E_RNA) where: Base-Base interactions energy: -276.290 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.486 local terms energy: -130.930851 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -338.670446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.670446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.670446 (E_RNA) where: Base-Base interactions energy: -210.867 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.551 local terms energy: -127.252171 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -313.420864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.420864 (E_RNA) where: Base-Base interactions energy: -193.207 where: short stacking energy: -96.893 Base-Backbone interact. energy: -0.156 local terms energy: -120.057789 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -278.911595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.911595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.911595 (E_RNA) where: Base-Base interactions energy: -164.855 where: short stacking energy: -89.035 Base-Backbone interact. energy: -0.216 local terms energy: -113.840898 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -233.461667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461667 (E_RNA) where: Base-Base interactions energy: -140.861 where: short stacking energy: -64.661 Base-Backbone interact. energy: -1.643 local terms energy: -90.957869 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -143.051941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.051941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.051941 (E_RNA) where: Base-Base interactions energy: -45.655 where: short stacking energy: -34.823 Base-Backbone interact. energy: 1.252 local terms energy: -98.649069 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -127.272894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.272894 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -41.252 Base-Backbone interact. energy: 1.932 local terms energy: -79.424928 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -446.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.561388 (E_RNA) where: Base-Base interactions energy: -310.766 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.037 local terms energy: -135.758348 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -445.491718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.491718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.491718 (E_RNA) where: Base-Base interactions energy: -310.944 where: short stacking energy: -127.201 Base-Backbone interact. energy: -2.205 local terms energy: -132.342460 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -418.681864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.681864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.681864 (E_RNA) where: Base-Base interactions energy: -277.800 where: short stacking energy: -122.337 Base-Backbone interact. energy: -0.755 local terms energy: -140.126308 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -407.887528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.887528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887528 (E_RNA) where: Base-Base interactions energy: -273.310 where: short stacking energy: -127.599 Base-Backbone interact. energy: 1.072 local terms energy: -135.649278 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -335.227887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.227887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.227887 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -101.871 Base-Backbone interact. energy: -0.741 local terms energy: -119.989990 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -302.592322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.592322 (E_RNA) where: Base-Base interactions energy: -200.342 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.986 local terms energy: -101.264717 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -246.540806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.540806 (E_RNA) where: Base-Base interactions energy: -141.897 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.298 local terms energy: -104.346729 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -245.435436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.435436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.435436 (E_RNA) where: Base-Base interactions energy: -143.809 where: short stacking energy: -69.900 Base-Backbone interact. energy: -0.249 local terms energy: -101.378061 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -132.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.693635 (E_RNA) where: Base-Base interactions energy: -59.735 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.356 local terms energy: -72.603059 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -150.126628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.126628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.126628 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -47.121 Base-Backbone interact. energy: -0.250 local terms energy: -87.903736 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -453.817037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.817037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.817037 (E_RNA) where: Base-Base interactions energy: -305.388 where: short stacking energy: -139.773 Base-Backbone interact. energy: 0.011 local terms energy: -148.440289 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -432.731840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.731840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.731840 (E_RNA) where: Base-Base interactions energy: -297.138 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.502 local terms energy: -135.091474 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.569 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -429.051877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.051877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.051877 (E_RNA) where: Base-Base interactions energy: -299.551 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.215 local terms energy: -129.285122 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -414.127528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.127528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.127528 (E_RNA) where: Base-Base interactions energy: -278.519 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.005 local terms energy: -135.603022 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -41.974 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -333.471000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.471000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.471000 (E_RNA) where: Base-Base interactions energy: -207.175 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.098 local terms energy: -126.198388 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -309.710529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.710529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.710529 (E_RNA) where: Base-Base interactions energy: -189.918 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.377 local terms energy: -119.415617 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -26.736 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -258.854421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.854421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.854421 (E_RNA) where: Base-Base interactions energy: -154.161 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.270 local terms energy: -104.422506 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -18.440 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -213.567914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.567914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.567914 (E_RNA) where: Base-Base interactions energy: -126.240 where: short stacking energy: -74.108 Base-Backbone interact. energy: 0.184 local terms energy: -87.511866 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -133.306708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.306708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.306708 (E_RNA) where: Base-Base interactions energy: -45.246 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.160 local terms energy: -87.900979 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -123.513103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.513103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.513103 (E_RNA) where: Base-Base interactions energy: -40.803 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.515 local terms energy: -82.194605 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -4.296 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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -442.376278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376278 (E_RNA) where: Base-Base interactions energy: -312.847 where: short stacking energy: -140.498 Base-Backbone interact. energy: -1.205 local terms energy: -128.324543 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -420.719647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.719647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.719647 (E_RNA) where: Base-Base interactions energy: -290.187 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.227 local terms energy: -130.305369 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -416.481591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.481591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.481591 (E_RNA) where: Base-Base interactions energy: -275.727 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.024 local terms energy: -140.730435 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -425.272412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.272412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.272412 (E_RNA) where: Base-Base interactions energy: -292.442 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.398 local terms energy: -132.432671 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -354.009674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.009674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.009674 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.885 local terms energy: -110.457626 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -308.217975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.217975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.217975 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.192 local terms energy: -106.860109 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -252.390636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.390636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.390636 (E_RNA) where: Base-Base interactions energy: -152.632 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.164 local terms energy: -99.594643 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -247.972318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.972318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.972318 (E_RNA) where: Base-Base interactions energy: -153.338 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.415 local terms energy: -94.219078 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -16.258 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -151.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.851505 (E_RNA) where: Base-Base interactions energy: -53.036 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.057 local terms energy: -98.758423 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -124.750511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.750511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.750511 (E_RNA) where: Base-Base interactions energy: -49.045 where: short stacking energy: -45.491 Base-Backbone interact. energy: -0.490 local terms energy: -75.214651 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -453.236645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.236645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.236645 (E_RNA) where: Base-Base interactions energy: -303.433 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.317 local terms energy: -149.487227 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.155 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -434.152900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.152900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.152900 (E_RNA) where: Base-Base interactions energy: -292.974 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.482 local terms energy: -140.697422 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -399.322728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.322728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.322728 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.105 local terms energy: -133.179898 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -423.772958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.772958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.772958 (E_RNA) where: Base-Base interactions energy: -296.322 where: short stacking energy: -126.306 Base-Backbone interact. energy: -1.669 local terms energy: -125.781743 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -341.993451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.993451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.993451 (E_RNA) where: Base-Base interactions energy: -223.568 where: short stacking energy: -95.371 Base-Backbone interact. energy: -1.064 local terms energy: -117.361806 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -299.803966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.803966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.803966 (E_RNA) where: Base-Base interactions energy: -188.809 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.140 local terms energy: -110.855445 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -229.430845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.430845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.430845 (E_RNA) where: Base-Base interactions energy: -128.667 where: short stacking energy: -60.993 Base-Backbone interact. energy: -0.029 local terms energy: -100.735042 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -236.580822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.580822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.580822 (E_RNA) where: Base-Base interactions energy: -138.765 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.600 local terms energy: -97.215922 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -131.296379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.296379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.296379 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -28.553 Base-Backbone interact. energy: -0.701 local terms energy: -90.892776 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -1.539 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -113.330211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.330211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.330211 (E_RNA) where: Base-Base interactions energy: -39.381 where: short stacking energy: -34.480 Base-Backbone interact. energy: -0.350 local terms energy: -73.599149 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -441.603280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.603280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.603280 (E_RNA) where: Base-Base interactions energy: -303.686 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.127 local terms energy: -137.790046 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -430.653463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.653463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.653463 (E_RNA) where: Base-Base interactions energy: -291.548 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.079 local terms energy: -139.026872 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -434.292365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.292365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.292365 (E_RNA) where: Base-Base interactions energy: -289.553 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.080 local terms energy: -144.659803 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -38.625 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -406.792693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.792693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.792693 (E_RNA) where: Base-Base interactions energy: -271.769 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.213 local terms energy: -134.810345 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -30.457 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -318.341458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.341458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.341458 (E_RNA) where: Base-Base interactions energy: -191.817 where: short stacking energy: -110.579 Base-Backbone interact. energy: 0.226 local terms energy: -126.749712 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -313.973476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.973476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973476 (E_RNA) where: Base-Base interactions energy: -203.840 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.838 local terms energy: -109.295313 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -256.993952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.993952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.993952 (E_RNA) where: Base-Base interactions energy: -161.917 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.238 local terms energy: -94.838382 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.951 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -221.793891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.793891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.793891 (E_RNA) where: Base-Base interactions energy: -130.176 where: short stacking energy: -69.707 Base-Backbone interact. energy: -2.187 local terms energy: -89.431409 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -147.068475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.068475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.068475 (E_RNA) where: Base-Base interactions energy: -62.728 where: short stacking energy: -50.327 Base-Backbone interact. energy: -0.299 local terms energy: -84.041138 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -5.764 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -122.780369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.780369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.780369 (E_RNA) where: Base-Base interactions energy: -43.430 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.487 local terms energy: -78.863249 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.209 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -448.353332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.353332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353332 (E_RNA) where: Base-Base interactions energy: -308.731 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.153 local terms energy: -139.469606 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -447.655287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.655287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.655287 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.202 local terms energy: -140.638476 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -43.831 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -436.368853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.368853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.368853 (E_RNA) where: Base-Base interactions energy: -287.417 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.964 local terms energy: -147.987275 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -40.004 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -410.669793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.669793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.669793 (E_RNA) where: Base-Base interactions energy: -286.149 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.939 local terms energy: -123.581210 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -290.740549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.740549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.740549 (E_RNA) where: Base-Base interactions energy: -178.527 where: short stacking energy: -110.551 Base-Backbone interact. energy: -1.039 local terms energy: -111.175081 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -323.225079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.225079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.225079 (E_RNA) where: Base-Base interactions energy: -216.760 where: short stacking energy: -97.316 Base-Backbone interact. energy: -0.539 local terms energy: -105.926038 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.818 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -265.518319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.518319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.518319 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.724 local terms energy: -107.296882 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -238.196265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.196265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.196265 (E_RNA) where: Base-Base interactions energy: -134.008 where: short stacking energy: -73.037 Base-Backbone interact. energy: -0.853 local terms energy: -103.334901 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -17.372 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -243.117590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.117590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.117590 (E_RNA) where: Base-Base interactions energy: -130.883 where: short stacking energy: -68.031 Base-Backbone interact. energy: -0.260 local terms energy: -111.974616 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -140.948483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.948483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.948483 (E_RNA) where: Base-Base interactions energy: -52.529 where: short stacking energy: -40.997 Base-Backbone interact. energy: -0.638 local terms energy: -87.781182 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -453.790410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.790410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.790410 (E_RNA) where: Base-Base interactions energy: -309.062 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.618 local terms energy: -144.110496 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -443.524578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.524578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.524578 (E_RNA) where: Base-Base interactions energy: -295.829 where: short stacking energy: -133.020 Base-Backbone interact. energy: 0.231 local terms energy: -147.926473 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -427.729628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.729628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.729628 (E_RNA) where: Base-Base interactions energy: -286.649 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.189 local terms energy: -140.891527 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -36.008 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -411.915090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.915090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.915090 (E_RNA) where: Base-Base interactions energy: -278.635 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.093 local terms energy: -133.187243 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -323.022666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.022666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.022666 (E_RNA) where: Base-Base interactions energy: -194.738 where: short stacking energy: -107.440 Base-Backbone interact. energy: 1.996 local terms energy: -130.281011 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -324.660609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.660609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.660609 (E_RNA) where: Base-Base interactions energy: -202.643 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.721 local terms energy: -121.295876 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -275.050062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.050062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.050062 (E_RNA) where: Base-Base interactions energy: -159.445 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.695 local terms energy: -114.910275 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -20.017 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -243.902452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.902452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.902452 (E_RNA) where: Base-Base interactions energy: -135.577 where: short stacking energy: -69.429 Base-Backbone interact. energy: -0.359 local terms energy: -107.966686 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -23.933 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -243.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.470296 (E_RNA) where: Base-Base interactions energy: -148.159 where: short stacking energy: -75.036 Base-Backbone interact. energy: -0.279 local terms energy: -95.032825 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -124.401931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.401931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.401931 (E_RNA) where: Base-Base interactions energy: -51.043 where: short stacking energy: -39.650 Base-Backbone interact. energy: 3.391 local terms energy: -76.749891 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -11.399 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -437.862820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.862820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.862820 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.015 local terms energy: -142.148086 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -443.535122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.535122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.535122 (E_RNA) where: Base-Base interactions energy: -299.276 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.007 local terms energy: -144.252286 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -418.860837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.860837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.860837 (E_RNA) where: Base-Base interactions energy: -280.777 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.026 local terms energy: -138.057921 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.822 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -395.505183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.505183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.505183 (E_RNA) where: Base-Base interactions energy: -274.157 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.042 local terms energy: -121.306195 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -320.090189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090189 (E_RNA) where: Base-Base interactions energy: -206.088 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.265 local terms energy: -113.737726 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -330.866921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.866921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.866921 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.499 local terms energy: -111.592910 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.704 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -281.172095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.172095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.172095 (E_RNA) where: Base-Base interactions energy: -172.432 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.140 local terms energy: -108.599556 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -12.945 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -268.949956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.949956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.949956 (E_RNA) where: Base-Base interactions energy: -162.679 where: short stacking energy: -77.619 Base-Backbone interact. energy: -0.292 local terms energy: -105.979186 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -263.836811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.836811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.836811 (E_RNA) where: Base-Base interactions energy: -163.647 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.092 local terms energy: -100.097313 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -18.119 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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -128.229173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.229173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.229173 (E_RNA) where: Base-Base interactions energy: -44.698 where: short stacking energy: -35.488 Base-Backbone interact. energy: -0.215 local terms energy: -83.315534 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: 3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -451.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.610700 (E_RNA) where: Base-Base interactions energy: -305.766 where: short stacking energy: -125.024 Base-Backbone interact. energy: -0.142 local terms energy: -145.702128 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -442.846742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.846742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.846742 (E_RNA) where: Base-Base interactions energy: -302.970 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.673 local terms energy: -139.204086 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -414.569260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.569260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.569260 (E_RNA) where: Base-Base interactions energy: -283.894 where: short stacking energy: -127.968 Base-Backbone interact. energy: 0.310 local terms energy: -130.985597 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -429.127521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.127521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.127521 (E_RNA) where: Base-Base interactions energy: -283.633 where: short stacking energy: -139.078 Base-Backbone interact. energy: -0.032 local terms energy: -145.462428 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -360.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.851197 (E_RNA) where: Base-Base interactions energy: -235.981 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.418 local terms energy: -124.452571 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -314.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.860244 (E_RNA) where: Base-Base interactions energy: -197.762 where: short stacking energy: -90.065 Base-Backbone interact. energy: -1.987 local terms energy: -115.111466 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -313.115618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.115618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.115618 (E_RNA) where: Base-Base interactions energy: -198.906 where: short stacking energy: -99.884 Base-Backbone interact. energy: 0.208 local terms energy: -114.417867 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -261.972454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.972454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972454 (E_RNA) where: Base-Base interactions energy: -156.299 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.713 local terms energy: -104.960342 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.111 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: 66 Temperature: 1.300000 Total energy: -214.836736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.836736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.836736 (E_RNA) where: Base-Base interactions energy: -131.685 where: short stacking energy: -58.171 Base-Backbone interact. energy: 0.204 local terms energy: -83.354993 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -130.550107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.550107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.550107 (E_RNA) where: Base-Base interactions energy: -50.359 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.078 local terms energy: -80.112703 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -453.538256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.538256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.538256 (E_RNA) where: Base-Base interactions energy: -311.297 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.003 local terms energy: -142.238102 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.628 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: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -449.472475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.472475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472475 (E_RNA) where: Base-Base interactions energy: -305.891 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.110 local terms energy: -143.471475 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -412.259658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.259658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.259658 (E_RNA) where: Base-Base interactions energy: -272.684 where: short stacking energy: -131.142 Base-Backbone interact. energy: -0.164 local terms energy: -139.411652 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -416.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.164786 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -132.516 Base-Backbone interact. energy: 2.653 local terms energy: -131.970421 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -386.319367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.319367 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.095 local terms energy: -119.266951 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -359.480037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.480037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.480037 (E_RNA) where: Base-Base interactions energy: -240.444 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.227 local terms energy: -118.809507 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -301.289743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.289743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.289743 (E_RNA) where: Base-Base interactions energy: -196.788 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.087 local terms energy: -104.414478 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -237.738601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.738601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.738601 (E_RNA) where: Base-Base interactions energy: -138.794 where: short stacking energy: -54.270 Base-Backbone interact. energy: 2.099 local terms energy: -101.043684 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -208.847928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.847928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.847928 (E_RNA) where: Base-Base interactions energy: -115.776 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.263 local terms energy: -92.809142 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -130.098115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.098115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.098115 (E_RNA) where: Base-Base interactions energy: -49.713 where: short stacking energy: -41.101 Base-Backbone interact. energy: 3.822 local terms energy: -84.207608 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -443.660792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.660792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.660792 (E_RNA) where: Base-Base interactions energy: -307.161 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.060 local terms energy: -136.439414 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -445.333266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.333266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.333266 (E_RNA) where: Base-Base interactions energy: -296.647 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.026 local terms energy: -148.660376 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -425.813435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.813435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.813435 (E_RNA) where: Base-Base interactions energy: -286.448 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.090 local terms energy: -139.275144 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -407.448523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.448523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.448523 (E_RNA) where: Base-Base interactions energy: -280.739 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.112 local terms energy: -126.597307 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -406.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.517403 (E_RNA) where: Base-Base interactions energy: -286.617 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.814 local terms energy: -120.714593 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -370.050270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.050270 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.038 local terms energy: -109.569992 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -284.547272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.547272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.547272 (E_RNA) where: Base-Base interactions energy: -190.982 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.538 local terms energy: -93.026835 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -262.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.969581 (E_RNA) where: Base-Base interactions energy: -172.864 where: short stacking energy: -81.130 Base-Backbone interact. energy: 1.223 local terms energy: -91.328598 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -219.301720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.301720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.301720 (E_RNA) where: Base-Base interactions energy: -128.333 where: short stacking energy: -63.996 Base-Backbone interact. energy: 2.326 local terms energy: -93.294905 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -136.783619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.783619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.783619 (E_RNA) where: Base-Base interactions energy: -41.109 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.145 local terms energy: -95.530071 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -460.068519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.068519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.068519 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.591 local terms energy: -135.451435 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -39.146 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -417.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657051 (E_RNA) where: Base-Base interactions energy: -286.430 where: short stacking energy: -133.878 Base-Backbone interact. energy: -1.188 local terms energy: -130.039443 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -437.401614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.401614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.401614 (E_RNA) where: Base-Base interactions energy: -301.904 where: short stacking energy: -128.553 Base-Backbone interact. energy: -0.708 local terms energy: -134.790238 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -424.006152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.006152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.006152 (E_RNA) where: Base-Base interactions energy: -290.975 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.030 local terms energy: -133.000609 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -397.876573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.876573 (E_RNA) where: Base-Base interactions energy: -264.213 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.195 local terms energy: -133.468457 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -379.015266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.015266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.015266 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.091 local terms energy: -120.271749 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -269.076607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.076607 (E_RNA) where: Base-Base interactions energy: -167.394 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.610 local terms energy: -101.072132 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -272.360647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.360647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.360647 (E_RNA) where: Base-Base interactions energy: -155.462 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.321 local terms energy: -116.577711 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -241.384177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.384177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.384177 (E_RNA) where: Base-Base interactions energy: -142.280 where: short stacking energy: -74.554 Base-Backbone interact. energy: -0.351 local terms energy: -98.753336 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -134.172287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.172287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.172287 (E_RNA) where: Base-Base interactions energy: -40.083 where: short stacking energy: -37.690 Base-Backbone interact. energy: 0.035 local terms energy: -94.123722 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -461.815096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815096 (E_RNA) where: Base-Base interactions energy: -322.814 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.565 local terms energy: -138.436748 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -35.697 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -439.122935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.122935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.122935 (E_RNA) where: Base-Base interactions energy: -305.982 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.298 local terms energy: -132.843143 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -431.149917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.149917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.149917 (E_RNA) where: Base-Base interactions energy: -291.366 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.004 local terms energy: -139.780291 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -395.969982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.969982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.969982 (E_RNA) where: Base-Base interactions energy: -264.559 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.111 local terms energy: -131.299558 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -36.630 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -409.273516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.273516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.273516 (E_RNA) where: Base-Base interactions energy: -278.434 where: short stacking energy: -128.613 Base-Backbone interact. energy: -0.108 local terms energy: -130.731312 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -36.926 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -389.029576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.029576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.029576 (E_RNA) where: Base-Base interactions energy: -265.320 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.041 local terms energy: -123.668375 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -272.958290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958290 (E_RNA) where: Base-Base interactions energy: -159.775 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.277 local terms energy: -112.906874 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -257.356844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.356844 (E_RNA) where: Base-Base interactions energy: -159.234 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.936 local terms energy: -97.186511 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -21.895 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -232.574438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.574438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.574438 (E_RNA) where: Base-Base interactions energy: -148.074 where: short stacking energy: -57.452 Base-Backbone interact. energy: -1.855 local terms energy: -82.644873 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -7.479 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: 70 Temperature: 1.350000 Total energy: -129.827372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.827372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.827372 (E_RNA) where: Base-Base interactions energy: -59.609 where: short stacking energy: -34.237 Base-Backbone interact. energy: -0.820 local terms energy: -69.397856 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.132 tors. eta vs tors. theta energy: 4.474 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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -464.785981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.785981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.785981 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.437 local terms energy: -137.087738 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -450.914886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.914886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.914886 (E_RNA) where: Base-Base interactions energy: -316.107 where: short stacking energy: -137.541 Base-Backbone interact. energy: 0.227 local terms energy: -135.034642 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -40.153 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -440.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.908519 (E_RNA) where: Base-Base interactions energy: -298.132 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.003 local terms energy: -142.773549 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -401.943797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.943797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.943797 (E_RNA) where: Base-Base interactions energy: -277.523 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.192 local terms energy: -124.229471 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -398.378182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.378182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.378182 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.592 local terms energy: -133.778445 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -40.015 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -392.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.700249 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -125.047 Base-Backbone interact. energy: -0.126 local terms energy: -133.131093 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -276.004334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.004334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.004334 (E_RNA) where: Base-Base interactions energy: -174.283 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.893 local terms energy: -100.827577 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -268.967841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.967841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967841 (E_RNA) where: Base-Base interactions energy: -168.092 where: short stacking energy: -88.158 Base-Backbone interact. energy: 1.616 local terms energy: -102.491758 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.248 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: 71 Temperature: 1.300000 Total energy: -237.831164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.831164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.831164 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -74.710 Base-Backbone interact. energy: 1.048 local terms energy: -96.152291 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -17.316 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: 71 Temperature: 1.350000 Total energy: -129.699467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.699467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.699467 (E_RNA) where: Base-Base interactions energy: -68.204 where: short stacking energy: -33.907 Base-Backbone interact. energy: 1.212 local terms energy: -62.707542 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -450.846127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.846127 (E_RNA) where: Base-Base interactions energy: -317.003 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.435 local terms energy: -133.407925 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -434.388548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.388548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.388548 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.003 local terms energy: -140.217049 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -404.731260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.731260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.731260 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.179 local terms energy: -116.205387 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -433.501867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.501867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.501867 (E_RNA) where: Base-Base interactions energy: -301.191 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.221 local terms energy: -132.090082 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -38.001 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -390.258870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.258870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.258870 (E_RNA) where: Base-Base interactions energy: -251.089 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.330 local terms energy: -138.839430 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -396.022371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.022371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.022371 (E_RNA) where: Base-Base interactions energy: -272.516 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.297 local terms energy: -123.209662 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.353 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: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -270.681312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.681312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.681312 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -93.920 Base-Backbone interact. energy: 6.755 local terms energy: -101.399177 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.997 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -259.512134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.512134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.512134 (E_RNA) where: Base-Base interactions energy: -160.381 where: short stacking energy: -77.548 Base-Backbone interact. energy: 0.292 local terms energy: -99.422971 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -237.052761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.052761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.052761 (E_RNA) where: Base-Base interactions energy: -145.948 where: short stacking energy: -70.183 Base-Backbone interact. energy: -0.071 local terms energy: -91.033573 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -129.857185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.857185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.857185 (E_RNA) where: Base-Base interactions energy: -54.332 where: short stacking energy: -49.235 Base-Backbone interact. energy: -0.288 local terms energy: -75.237493 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -450.743834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.743834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.743834 (E_RNA) where: Base-Base interactions energy: -307.639 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.071 local terms energy: -143.033860 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -444.448407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.448407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.448407 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -125.377 Base-Backbone interact. energy: -2.488 local terms energy: -144.826709 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -426.754873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.754873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.754873 (E_RNA) where: Base-Base interactions energy: -288.971 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.566 local terms energy: -137.217848 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -411.401117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.401117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.401117 (E_RNA) where: Base-Base interactions energy: -268.475 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.178 local terms energy: -142.748019 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -398.054905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.054905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.054905 (E_RNA) where: Base-Base interactions energy: -266.948 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.273 local terms energy: -130.834112 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -37.683 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -381.306966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.306966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.306966 (E_RNA) where: Base-Base interactions energy: -257.787 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.083 local terms energy: -123.437012 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -266.363072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.363072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.363072 (E_RNA) where: Base-Base interactions energy: -166.473 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.131 local terms energy: -99.759610 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -251.932967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.932967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.932967 (E_RNA) where: Base-Base interactions energy: -161.141 where: short stacking energy: -69.094 Base-Backbone interact. energy: 0.137 local terms energy: -90.929376 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -224.863815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.863815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.863815 (E_RNA) where: Base-Base interactions energy: -134.115 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.625 local terms energy: -90.124217 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -132.315414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.315414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.315414 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -44.309 Base-Backbone interact. energy: -0.673 local terms energy: -82.256627 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -451.033551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.033551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.033551 (E_RNA) where: Base-Base interactions energy: -312.190 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.017 local terms energy: -138.827102 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -36.879 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: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -452.399720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.399720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399720 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.083 local terms energy: -147.011407 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -411.966676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.966676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.966676 (E_RNA) where: Base-Base interactions energy: -281.524 where: short stacking energy: -128.905 Base-Backbone interact. energy: -1.087 local terms energy: -129.356153 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -404.045736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.045736 (E_RNA) where: Base-Base interactions energy: -271.465 where: short stacking energy: -130.594 Base-Backbone interact. energy: 0.933 local terms energy: -133.513470 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -36.717 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -395.027652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.027652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027652 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.051 local terms energy: -125.755572 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -394.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.414389 (E_RNA) where: Base-Base interactions energy: -270.314 where: short stacking energy: -109.344 Base-Backbone interact. energy: -2.473 local terms energy: -121.627157 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -30.420 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -279.601057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.601057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.601057 (E_RNA) where: Base-Base interactions energy: -178.008 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.602 local terms energy: -100.990592 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -270.449763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.449763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.449763 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -77.985 Base-Backbone interact. energy: -0.349 local terms energy: -107.095752 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -124.954414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.954414 (E_RNA) where: Base-Base interactions energy: -40.849 where: short stacking energy: -34.769 Base-Backbone interact. energy: -0.477 local terms energy: -83.629242 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -2.627 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: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -196.467180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.467180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.467180 (E_RNA) where: Base-Base interactions energy: -103.925 where: short stacking energy: -49.608 Base-Backbone interact. energy: -0.493 local terms energy: -92.049682 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -7.925 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -459.329843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329843 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -134.532 Base-Backbone interact. energy: 1.273 local terms energy: -152.393243 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -425.344721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.344721 (E_RNA) where: Base-Base interactions energy: -285.071 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.061 local terms energy: -140.211997 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -427.549967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.549967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.549967 (E_RNA) where: Base-Base interactions energy: -295.683 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.192 local terms energy: -131.675472 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -410.098611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.098611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.098611 (E_RNA) where: Base-Base interactions energy: -265.393 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.131 local terms energy: -144.575112 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -412.568932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.568932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.568932 (E_RNA) where: Base-Base interactions energy: -273.325 where: short stacking energy: -123.494 Base-Backbone interact. energy: 2.034 local terms energy: -141.278119 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -382.552668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.552668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.552668 (E_RNA) where: Base-Base interactions energy: -262.637 where: short stacking energy: -111.241 Base-Backbone interact. energy: 0.397 local terms energy: -120.312549 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -280.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.038352 (E_RNA) where: Base-Base interactions energy: -180.186 where: short stacking energy: -77.903 Base-Backbone interact. energy: -0.746 local terms energy: -99.106111 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -269.352686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.352686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.352686 (E_RNA) where: Base-Base interactions energy: -166.260 where: short stacking energy: -81.695 Base-Backbone interact. energy: 2.122 local terms energy: -105.214291 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -11.741 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -168.425887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.425887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.425887 (E_RNA) where: Base-Base interactions energy: -80.832 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.508 local terms energy: -87.085491 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: 3.621 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: 75 Temperature: 1.350000 Total energy: -217.095428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.095428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.095428 (E_RNA) where: Base-Base interactions energy: -131.908 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.545 local terms energy: -84.642383 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -449.936837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.936837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.936837 (E_RNA) where: Base-Base interactions energy: -318.011 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.756 local terms energy: -131.170252 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -440.935003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.935003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.935003 (E_RNA) where: Base-Base interactions energy: -305.791 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.011 local terms energy: -135.132623 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -421.545080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.545080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.545080 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -127.316 Base-Backbone interact. energy: -0.951 local terms energy: -140.631840 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -444.996887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.996887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.996887 (E_RNA) where: Base-Base interactions energy: -310.105 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.076 local terms energy: -134.816119 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -406.176488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.176488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.176488 (E_RNA) where: Base-Base interactions energy: -277.874 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.756 local terms energy: -127.546562 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.937 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -383.014803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.014803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014803 (E_RNA) where: Base-Base interactions energy: -263.008 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.382 local terms energy: -119.624697 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -31.379 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: 76 Temperature: 1.200000 Total energy: -287.865193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.865193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.865193 (E_RNA) where: Base-Base interactions energy: -169.540 where: short stacking energy: -96.901 Base-Backbone interact. energy: -1.005 local terms energy: -117.320560 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -18.714 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -264.704275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.704275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.704275 (E_RNA) where: Base-Base interactions energy: -167.508 where: short stacking energy: -76.093 Base-Backbone interact. energy: 0.322 local terms energy: -97.518759 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -218.960929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.960929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.960929 (E_RNA) where: Base-Base interactions energy: -132.384 where: short stacking energy: -50.014 Base-Backbone interact. energy: 0.135 local terms energy: -86.711765 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -4.294 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -141.035982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.035982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.035982 (E_RNA) where: Base-Base interactions energy: -50.545 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.303 local terms energy: -90.187023 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -456.342515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.342515 (E_RNA) where: Base-Base interactions energy: -314.757 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.754 local terms energy: -140.830846 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -44.305 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -432.960237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.960237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960237 (E_RNA) where: Base-Base interactions energy: -295.682 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.451 local terms energy: -136.826664 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -435.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.717012 (E_RNA) where: Base-Base interactions energy: -289.310 where: short stacking energy: -140.499 Base-Backbone interact. energy: 0.272 local terms energy: -146.678306 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -418.166409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.166409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.166409 (E_RNA) where: Base-Base interactions energy: -289.412 where: short stacking energy: -128.561 Base-Backbone interact. energy: -0.896 local terms energy: -127.858263 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -31.786 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -393.055062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.055062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.055062 (E_RNA) where: Base-Base interactions energy: -261.189 where: short stacking energy: -119.140 Base-Backbone interact. energy: -0.209 local terms energy: -131.656996 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -34.486 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -385.313815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.313815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.313815 (E_RNA) where: Base-Base interactions energy: -271.346 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.218 local terms energy: -113.749342 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -32.196 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -277.942032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.942032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.942032 (E_RNA) where: Base-Base interactions energy: -166.085 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.641 local terms energy: -111.215938 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -6.709 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -251.498957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.498957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.498957 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -89.141 Base-Backbone interact. energy: -0.193 local terms energy: -101.479034 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -204.062898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062898 (E_RNA) where: Base-Base interactions energy: -126.997 where: short stacking energy: -69.869 Base-Backbone interact. energy: -1.058 local terms energy: -76.006946 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -10.938 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -127.819066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.819066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.819066 (E_RNA) where: Base-Base interactions energy: -38.874 where: short stacking energy: -37.536 Base-Backbone interact. energy: -0.219 local terms energy: -88.726075 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -444.913457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.913457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.913457 (E_RNA) where: Base-Base interactions energy: -298.181 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.153 local terms energy: -146.578931 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -448.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.461358 (E_RNA) where: Base-Base interactions energy: -302.174 where: short stacking energy: -126.015 Base-Backbone interact. energy: -0.056 local terms energy: -146.231901 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -420.788107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.788107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.788107 (E_RNA) where: Base-Base interactions energy: -276.492 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.309 local terms energy: -143.986963 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.605 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -424.621440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.621440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.621440 (E_RNA) where: Base-Base interactions energy: -289.032 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.333 local terms energy: -135.255804 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -405.024972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.024972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.024972 (E_RNA) where: Base-Base interactions energy: -286.505 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.442 local terms energy: -118.077862 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -21.338 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: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -381.245374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.245374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.245374 (E_RNA) where: Base-Base interactions energy: -274.958 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.117 local terms energy: -106.171025 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -262.050605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050605 (E_RNA) where: Base-Base interactions energy: -158.457 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.324 local terms energy: -103.269217 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -220.253956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.253956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.253956 (E_RNA) where: Base-Base interactions energy: -122.178 where: short stacking energy: -65.317 Base-Backbone interact. energy: -0.207 local terms energy: -97.869003 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -12.248 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: 78 Temperature: 1.300000 Total energy: -209.216161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.216161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.216161 (E_RNA) where: Base-Base interactions energy: -106.843 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.855 local terms energy: -101.518561 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -140.158781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.158781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.158781 (E_RNA) where: Base-Base interactions energy: -50.778 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.192 local terms energy: -89.189170 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: 0.097 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -446.362924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.362924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.362924 (E_RNA) where: Base-Base interactions energy: -314.232 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.303 local terms energy: -131.828070 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -416.681871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.681871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.681871 (E_RNA) where: Base-Base interactions energy: -277.158 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.064 local terms energy: -139.460302 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -437.968899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.968899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.968899 (E_RNA) where: Base-Base interactions energy: -294.865 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.364 local terms energy: -142.739918 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -426.623534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.623534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.623534 (E_RNA) where: Base-Base interactions energy: -284.878 where: short stacking energy: -135.611 Base-Backbone interact. energy: 0.351 local terms energy: -142.096788 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -381.156936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156936 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -104.184 Base-Backbone interact. energy: -0.343 local terms energy: -123.387557 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -31.694 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: 79 Temperature: 1.150000 Total energy: -371.659398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.659398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.659398 (E_RNA) where: Base-Base interactions energy: -244.949 where: short stacking energy: -109.793 Base-Backbone interact. energy: 1.443 local terms energy: -128.153346 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -276.862274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.862274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.862274 (E_RNA) where: Base-Base interactions energy: -169.486 where: short stacking energy: -73.702 Base-Backbone interact. energy: 1.455 local terms energy: -108.831752 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -229.377167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.377167 (E_RNA) where: Base-Base interactions energy: -133.401 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.857 local terms energy: -95.119718 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -206.562982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.562982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.562982 (E_RNA) where: Base-Base interactions energy: -116.551 where: short stacking energy: -65.081 Base-Backbone interact. energy: -0.397 local terms energy: -89.615808 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -9.207 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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -140.226082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.226082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.226082 (E_RNA) where: Base-Base interactions energy: -66.742 where: short stacking energy: -50.355 Base-Backbone interact. energy: -0.217 local terms energy: -73.267071 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -3.573 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -425.008598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.008598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.008598 (E_RNA) where: Base-Base interactions energy: -286.144 where: short stacking energy: -129.338 Base-Backbone interact. energy: 0.851 local terms energy: -139.715749 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -424.653817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.653817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.653817 (E_RNA) where: Base-Base interactions energy: -288.222 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.850 local terms energy: -135.582713 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -434.871692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.871692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.871692 (E_RNA) where: Base-Base interactions energy: -303.861 where: short stacking energy: -135.433 Base-Backbone interact. energy: -0.051 local terms energy: -130.959743 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.596 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -423.808952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.808952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.808952 (E_RNA) where: Base-Base interactions energy: -293.853 where: short stacking energy: -134.500 Base-Backbone interact. energy: 1.113 local terms energy: -131.068658 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -37.095 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -406.192837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.192837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.192837 (E_RNA) where: Base-Base interactions energy: -272.167 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.074 local terms energy: -133.952001 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -382.669726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.669726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.669726 (E_RNA) where: Base-Base interactions energy: -259.980 where: short stacking energy: -121.633 Base-Backbone interact. energy: 0.276 local terms energy: -122.966119 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -282.810060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.810060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810060 (E_RNA) where: Base-Base interactions energy: -161.893 where: short stacking energy: -82.114 Base-Backbone interact. energy: -0.233 local terms energy: -120.684430 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -200.745892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.745892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.745892 (E_RNA) where: Base-Base interactions energy: -112.024 where: short stacking energy: -68.465 Base-Backbone interact. energy: 3.352 local terms energy: -92.074268 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -222.066814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.066814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.066814 (E_RNA) where: Base-Base interactions energy: -127.169 where: short stacking energy: -54.338 Base-Backbone interact. energy: -0.752 local terms energy: -94.146169 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -123.266877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.266877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.266877 (E_RNA) where: Base-Base interactions energy: -43.133 where: short stacking energy: -32.413 Base-Backbone interact. energy: -0.804 local terms energy: -79.330039 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -421.940137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.940137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.940137 (E_RNA) where: Base-Base interactions energy: -300.042 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.010 local terms energy: -121.887423 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -34.426 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -446.693160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.693160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693160 (E_RNA) where: Base-Base interactions energy: -302.459 where: short stacking energy: -134.818 Base-Backbone interact. energy: 0.683 local terms energy: -144.917038 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -428.298091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.298091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.298091 (E_RNA) where: Base-Base interactions energy: -304.222 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.327 local terms energy: -123.748906 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -36.212 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -402.682004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.682004 (E_RNA) where: Base-Base interactions energy: -266.207 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.322 local terms energy: -136.153381 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -412.881464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.881464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.881464 (E_RNA) where: Base-Base interactions energy: -279.627 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.342 local terms energy: -132.912344 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -384.959646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.959646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.959646 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.041 local terms energy: -119.452100 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -280.713177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.713177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.713177 (E_RNA) where: Base-Base interactions energy: -165.399 where: short stacking energy: -77.296 Base-Backbone interact. energy: 0.577 local terms energy: -115.890785 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -241.584766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.584766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.584766 (E_RNA) where: Base-Base interactions energy: -141.919 where: short stacking energy: -75.862 Base-Backbone interact. energy: 1.330 local terms energy: -100.995706 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -181.524150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.524150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.524150 (E_RNA) where: Base-Base interactions energy: -98.145 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.530 local terms energy: -82.848719 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -125.174514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.174514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.174514 (E_RNA) where: Base-Base interactions energy: -44.457 where: short stacking energy: -43.963 Base-Backbone interact. energy: -0.185 local terms energy: -80.532108 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -12.627 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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -433.125918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.125918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.125918 (E_RNA) where: Base-Base interactions energy: -292.995 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.361 local terms energy: -139.769986 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -444.934472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.934472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.934472 (E_RNA) where: Base-Base interactions energy: -299.695 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.011 local terms energy: -145.228721 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -404.425899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.425899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.425899 (E_RNA) where: Base-Base interactions energy: -268.760 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.034 local terms energy: -135.632342 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -418.222593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.222593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.222593 (E_RNA) where: Base-Base interactions energy: -289.451 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.050 local terms energy: -128.721101 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -408.480319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.480319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.480319 (E_RNA) where: Base-Base interactions energy: -275.517 where: short stacking energy: -132.128 Base-Backbone interact. energy: 0.795 local terms energy: -133.758958 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -37.598 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -375.015724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.015724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015724 (E_RNA) where: Base-Base interactions energy: -256.260 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.887 local terms energy: -117.868940 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -296.734916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.734916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734916 (E_RNA) where: Base-Base interactions energy: -184.985 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.197 local terms energy: -111.552700 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -264.477958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.477958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.477958 (E_RNA) where: Base-Base interactions energy: -165.254 where: short stacking energy: -79.796 Base-Backbone interact. energy: -0.216 local terms energy: -99.007781 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -20.307 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: 82 Temperature: 1.300000 Total energy: -139.651340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.651340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.651340 (E_RNA) where: Base-Base interactions energy: -54.442 where: short stacking energy: -37.495 Base-Backbone interact. energy: -1.350 local terms energy: -83.859284 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -138.404583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.404583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.404583 (E_RNA) where: Base-Base interactions energy: -51.943 where: short stacking energy: -50.781 Base-Backbone interact. energy: -0.072 local terms energy: -86.389983 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -427.236097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.236097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.236097 (E_RNA) where: Base-Base interactions energy: -280.129 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.014 local terms energy: -147.092402 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -37.509 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -443.153386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.153386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.153386 (E_RNA) where: Base-Base interactions energy: -302.842 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.022 local terms energy: -140.289665 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -419.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.544936 (E_RNA) where: Base-Base interactions energy: -275.556 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.079 local terms energy: -143.910338 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -433.061783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.061783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.061783 (E_RNA) where: Base-Base interactions energy: -294.435 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.006 local terms energy: -138.621713 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -44.232 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -409.830921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.830921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.830921 (E_RNA) where: Base-Base interactions energy: -263.576 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.021 local terms energy: -146.234056 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -43.068 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -376.625733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.625733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625733 (E_RNA) where: Base-Base interactions energy: -259.525 where: short stacking energy: -118.732 Base-Backbone interact. energy: 0.659 local terms energy: -117.760188 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -249.998148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.998148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.998148 (E_RNA) where: Base-Base interactions energy: -149.641 where: short stacking energy: -62.945 Base-Backbone interact. energy: -0.654 local terms energy: -99.703580 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -275.798025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.798025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.798025 (E_RNA) where: Base-Base interactions energy: -176.869 where: short stacking energy: -88.609 Base-Backbone interact. energy: 0.627 local terms energy: -99.555927 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -20.823 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -121.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.417105 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.489 local terms energy: -81.067551 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -2.525 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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -133.304604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.304604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.304604 (E_RNA) where: Base-Base interactions energy: -60.417 where: short stacking energy: -47.066 Base-Backbone interact. energy: -0.190 local terms energy: -72.697809 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.397 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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -454.221414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.221414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.221414 (E_RNA) where: Base-Base interactions energy: -310.844 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.225 local terms energy: -143.152790 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -437.285451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.285451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.285451 (E_RNA) where: Base-Base interactions energy: -295.005 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.046 local terms energy: -142.235060 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -40.850 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -423.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.662402 (E_RNA) where: Base-Base interactions energy: -283.724 where: short stacking energy: -132.712 Base-Backbone interact. energy: -1.880 local terms energy: -138.058130 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -40.375 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -395.308535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.308535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.308535 (E_RNA) where: Base-Base interactions energy: -265.952 where: short stacking energy: -114.157 Base-Backbone interact. energy: 0.032 local terms energy: -129.389075 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -404.900103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.900103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.900103 (E_RNA) where: Base-Base interactions energy: -280.637 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.091 local terms energy: -124.172215 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -37.015 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -396.657393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.657393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.657393 (E_RNA) where: Base-Base interactions energy: -275.872 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.228 local terms energy: -120.558021 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -286.208016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.208016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.208016 (E_RNA) where: Base-Base interactions energy: -173.720 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.164 local terms energy: -112.323852 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -283.427138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.427138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.427138 (E_RNA) where: Base-Base interactions energy: -174.625 where: short stacking energy: -88.533 Base-Backbone interact. energy: -1.099 local terms energy: -107.702261 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -233.683285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.683285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.683285 (E_RNA) where: Base-Base interactions energy: -142.703 where: short stacking energy: -77.959 Base-Backbone interact. energy: -0.244 local terms energy: -90.736380 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -12.274 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -162.158067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.158067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.158067 (E_RNA) where: Base-Base interactions energy: -93.422 where: short stacking energy: -42.970 Base-Backbone interact. energy: -0.943 local terms energy: -67.792350 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -440.847627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.847627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.847627 (E_RNA) where: Base-Base interactions energy: -302.599 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.807 local terms energy: -137.441729 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.553 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: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -433.500045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.500045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.500045 (E_RNA) where: Base-Base interactions energy: -287.807 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.534 local terms energy: -145.159447 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -38.078 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -439.625277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.625277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.625277 (E_RNA) where: Base-Base interactions energy: -298.085 where: short stacking energy: -130.282 Base-Backbone interact. energy: -0.106 local terms energy: -141.433957 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.279 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -403.402294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.402294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.402294 (E_RNA) where: Base-Base interactions energy: -283.220 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.027 local terms energy: -120.155465 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -27.595 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -385.524118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.524118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.524118 (E_RNA) where: Base-Base interactions energy: -261.059 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.331 local terms energy: -124.133504 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -24.606 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -388.109297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.109297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.109297 (E_RNA) where: Base-Base interactions energy: -257.945 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.951 local terms energy: -129.212718 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -278.011556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.011556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011556 (E_RNA) where: Base-Base interactions energy: -177.688 where: short stacking energy: -93.839 Base-Backbone interact. energy: -0.190 local terms energy: -100.134265 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -18.826 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -247.693770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.693770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.693770 (E_RNA) where: Base-Base interactions energy: -155.137 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.412 local terms energy: -92.144556 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -256.611449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.611449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.611449 (E_RNA) where: Base-Base interactions energy: -168.814 where: short stacking energy: -94.050 Base-Backbone interact. energy: 0.319 local terms energy: -88.116091 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -147.125118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.125118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.125118 (E_RNA) where: Base-Base interactions energy: -65.185 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.285 local terms energy: -81.655316 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -8.220 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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -455.344094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344094 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -131.697 Base-Backbone interact. energy: -2.648 local terms energy: -142.861503 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -432.785758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.785758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.785758 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -144.405 Base-Backbone interact. energy: -0.287 local terms energy: -146.393743 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -43.139 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -433.874520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.874520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.874520 (E_RNA) where: Base-Base interactions energy: -299.801 where: short stacking energy: -133.750 Base-Backbone interact. energy: -1.414 local terms energy: -132.659571 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -40.256 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -400.920681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.920681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.920681 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.122 local terms energy: -131.994243 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -394.173813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.173813 (E_RNA) where: Base-Base interactions energy: -264.369 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.682 local terms energy: -129.122927 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -376.105406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.105406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.105406 (E_RNA) where: Base-Base interactions energy: -252.214 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.108 local terms energy: -123.783994 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -270.415111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.415111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.415111 (E_RNA) where: Base-Base interactions energy: -162.810 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.930 local terms energy: -108.534901 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -280.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686254 (E_RNA) where: Base-Base interactions energy: -175.138 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.661 local terms energy: -104.887396 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -18.709 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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -251.272274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.272274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.272274 (E_RNA) where: Base-Base interactions energy: -157.367 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.256 local terms energy: -93.648838 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -122.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.143959 (E_RNA) where: Base-Base interactions energy: -42.033 where: short stacking energy: -41.664 Base-Backbone interact. energy: -0.374 local terms energy: -79.736684 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -453.771360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.771360 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.097 local terms energy: -140.562392 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.681 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -442.848798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.848798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.848798 (E_RNA) where: Base-Base interactions energy: -294.810 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.003 local terms energy: -148.036412 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -417.238357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.238357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.238357 (E_RNA) where: Base-Base interactions energy: -278.436 where: short stacking energy: -138.199 Base-Backbone interact. energy: 1.322 local terms energy: -140.124630 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -398.884612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.884612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.884612 (E_RNA) where: Base-Base interactions energy: -277.129 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.133 local terms energy: -121.623243 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -37.275 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -399.468160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.468160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.468160 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.067 local terms energy: -134.708754 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.584 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -376.500504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.500504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500504 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -124.933 Base-Backbone interact. energy: -1.428 local terms energy: -118.921966 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -38.519 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -269.738450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.738450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.738450 (E_RNA) where: Base-Base interactions energy: -158.724 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.170 local terms energy: -110.844311 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -275.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007889 (E_RNA) where: Base-Base interactions energy: -169.760 where: short stacking energy: -77.405 Base-Backbone interact. energy: -0.487 local terms energy: -104.759921 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -250.699439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.699439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.699439 (E_RNA) where: Base-Base interactions energy: -144.003 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.188 local terms energy: -106.507946 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -131.099631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.099631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.099631 (E_RNA) where: Base-Base interactions energy: -53.632 where: short stacking energy: -51.068 Base-Backbone interact. energy: -0.292 local terms energy: -77.175132 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -440.806754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.806754 (E_RNA) where: Base-Base interactions energy: -297.116 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.001 local terms energy: -143.689809 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -443.370231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.370231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.370231 (E_RNA) where: Base-Base interactions energy: -298.621 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.154 local terms energy: -144.595988 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -38.629 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -409.317416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.317416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317416 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -132.621 Base-Backbone interact. energy: 0.815 local terms energy: -142.823724 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -400.255212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.255212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.255212 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.067 local terms energy: -127.583250 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -406.180116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.180116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.180116 (E_RNA) where: Base-Base interactions energy: -273.491 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.407 local terms energy: -132.281616 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -369.435611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.435611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.435611 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.226 local terms energy: -124.367666 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -279.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.934506 (E_RNA) where: Base-Base interactions energy: -166.452 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.132 local terms energy: -113.349735 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -22.829 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: 88 Temperature: 1.250000 Total energy: -261.605621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.605621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605621 (E_RNA) where: Base-Base interactions energy: -167.881 where: short stacking energy: -76.053 Base-Backbone interact. energy: 2.624 local terms energy: -96.348103 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -255.457565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.457565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.457565 (E_RNA) where: Base-Base interactions energy: -142.495 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.260 local terms energy: -112.702413 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -21.486 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -136.227785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.227785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.227785 (E_RNA) where: Base-Base interactions energy: -52.543 where: short stacking energy: -36.235 Base-Backbone interact. energy: 2.264 local terms energy: -85.948787 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -448.557030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.557030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.557030 (E_RNA) where: Base-Base interactions energy: -293.304 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.006 local terms energy: -155.247441 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -446.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.231944 (E_RNA) where: Base-Base interactions energy: -303.965 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.025 local terms energy: -142.241363 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -41.320 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: 89 Temperature: 1.000000 Total energy: -408.507676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.507676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.507676 (E_RNA) where: Base-Base interactions energy: -279.325 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.368 local terms energy: -128.814445 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.516 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: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -395.274026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.274026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274026 (E_RNA) where: Base-Base interactions energy: -272.388 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.434 local terms energy: -122.451625 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -9.074 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -408.469989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.469989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.469989 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.032 local terms energy: -131.017377 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -31.513 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: 89 Temperature: 1.150000 Total energy: -392.416066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416066 (E_RNA) where: Base-Base interactions energy: -267.236 where: short stacking energy: -124.820 Base-Backbone interact. energy: -0.403 local terms energy: -124.777845 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -31.445 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -286.321532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.321532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321532 (E_RNA) where: Base-Base interactions energy: -168.288 where: short stacking energy: -76.614 Base-Backbone interact. energy: -1.367 local terms energy: -116.666702 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -256.846607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.846607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.846607 (E_RNA) where: Base-Base interactions energy: -154.995 where: short stacking energy: -74.719 Base-Backbone interact. energy: 0.639 local terms energy: -102.490274 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -234.004385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.004385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.004385 (E_RNA) where: Base-Base interactions energy: -136.669 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.116 local terms energy: -97.219780 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -130.865580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.865580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.865580 (E_RNA) where: Base-Base interactions energy: -53.978 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.231 local terms energy: -76.657083 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -450.748010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.748010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.748010 (E_RNA) where: Base-Base interactions energy: -305.223 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.192 local terms energy: -145.333358 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -448.129325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.129325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.129325 (E_RNA) where: Base-Base interactions energy: -309.489 where: short stacking energy: -134.191 Base-Backbone interact. energy: -2.804 local terms energy: -135.835802 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.765 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -414.959240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.959240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.959240 (E_RNA) where: Base-Base interactions energy: -282.064 where: short stacking energy: -125.740 Base-Backbone interact. energy: 0.297 local terms energy: -133.192738 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -413.836894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.836894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.836894 (E_RNA) where: Base-Base interactions energy: -285.585 where: short stacking energy: -125.445 Base-Backbone interact. energy: 0.379 local terms energy: -128.630877 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -415.189515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.189515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.189515 (E_RNA) where: Base-Base interactions energy: -281.138 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.283 local terms energy: -133.768441 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -25.255 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -375.069623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.069623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.069623 (E_RNA) where: Base-Base interactions energy: -255.578 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.051 local terms energy: -119.440448 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -32.130 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -280.580198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.580198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.580198 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.348 local terms energy: -119.025085 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -26.536 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -240.725733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.725733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.725733 (E_RNA) where: Base-Base interactions energy: -154.751 where: short stacking energy: -78.681 Base-Backbone interact. energy: -0.719 local terms energy: -85.255756 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -254.141444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.141444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.141444 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.146 local terms energy: -101.084664 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -124.548293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.548293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.548293 (E_RNA) where: Base-Base interactions energy: -50.188 where: short stacking energy: -36.354 Base-Backbone interact. energy: 1.671 local terms energy: -76.031497 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -445.308385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.308385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.308385 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -141.844 Base-Backbone interact. energy: -1.446 local terms energy: -137.015775 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -443.451743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.451743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.451743 (E_RNA) where: Base-Base interactions energy: -306.655 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.193 local terms energy: -136.602834 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.880 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: 91 Temperature: 1.000000 Total energy: -437.180821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.180821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.180821 (E_RNA) where: Base-Base interactions energy: -300.204 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.043 local terms energy: -136.934444 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -419.987904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.987904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.987904 (E_RNA) where: Base-Base interactions energy: -285.938 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.601 local terms energy: -133.448621 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -400.313837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.313837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.313837 (E_RNA) where: Base-Base interactions energy: -279.481 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.112 local terms energy: -120.721001 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.600 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -371.678677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.678677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.678677 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.187 local terms energy: -113.216056 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -25.390 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -279.294461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.294461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.294461 (E_RNA) where: Base-Base interactions energy: -168.441 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.059 local terms energy: -110.794361 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -271.278830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.278830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.278830 (E_RNA) where: Base-Base interactions energy: -162.186 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.713 local terms energy: -108.379951 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -16.604 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: 91 Temperature: 1.300000 Total energy: -240.010433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.010433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.010433 (E_RNA) where: Base-Base interactions energy: -141.504 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.531 local terms energy: -97.975736 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -123.408007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.408007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.408007 (E_RNA) where: Base-Base interactions energy: -46.811 where: short stacking energy: -36.278 Base-Backbone interact. energy: 0.434 local terms energy: -77.031347 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -463.364969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.364969 (E_RNA) where: Base-Base interactions energy: -309.060 where: short stacking energy: -129.374 Base-Backbone interact. energy: -1.310 local terms energy: -152.994751 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -432.427944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.427944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.427944 (E_RNA) where: Base-Base interactions energy: -293.540 where: short stacking energy: -139.086 Base-Backbone interact. energy: 0.048 local terms energy: -138.935772 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -438.403225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.403225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.403225 (E_RNA) where: Base-Base interactions energy: -298.618 where: short stacking energy: -131.030 Base-Backbone interact. energy: 1.699 local terms energy: -141.484323 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -407.874009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.874009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.874009 (E_RNA) where: Base-Base interactions energy: -291.712 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.406 local terms energy: -115.756120 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -33.915 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -400.849760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.849760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.849760 (E_RNA) where: Base-Base interactions energy: -271.453 where: short stacking energy: -128.359 Base-Backbone interact. energy: -0.063 local terms energy: -129.333967 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -370.662037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.662037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.662037 (E_RNA) where: Base-Base interactions energy: -254.196 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.980 local terms energy: -115.485939 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.048 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -282.025704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.025704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.025704 (E_RNA) where: Base-Base interactions energy: -171.534 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.523 local terms energy: -109.968773 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -243.894915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.894915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.894915 (E_RNA) where: Base-Base interactions energy: -148.972 where: short stacking energy: -57.163 Base-Backbone interact. energy: 3.709 local terms energy: -98.632706 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -190.047249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.047249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.047249 (E_RNA) where: Base-Base interactions energy: -110.744 where: short stacking energy: -54.808 Base-Backbone interact. energy: -0.453 local terms energy: -78.850392 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -126.597952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.597952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.597952 (E_RNA) where: Base-Base interactions energy: -34.549 where: short stacking energy: -32.957 Base-Backbone interact. energy: -0.586 local terms energy: -91.462119 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -5.610 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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -456.065058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.065058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.065058 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -129.811 Base-Backbone interact. energy: 1.078 local terms energy: -141.282025 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -430.953960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.953960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.953960 (E_RNA) where: Base-Base interactions energy: -290.963 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.200 local terms energy: -139.791011 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -417.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.184768 (E_RNA) where: Base-Base interactions energy: -288.747 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.665 local terms energy: -127.772677 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -36.808 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: 93 Temperature: 1.050000 Total energy: -414.838564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.838564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.838564 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -131.832 Base-Backbone interact. energy: 0.273 local terms energy: -131.106383 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -388.497685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.497685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.497685 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -119.186 Base-Backbone interact. energy: -1.655 local terms energy: -121.236620 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -386.617650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.617650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.617650 (E_RNA) where: Base-Base interactions energy: -264.849 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.724 local terms energy: -121.044188 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -267.868722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.868722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.868722 (E_RNA) where: Base-Base interactions energy: -166.520 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.939 local terms energy: -100.410022 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -13.745 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -246.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.553708 (E_RNA) where: Base-Base interactions energy: -144.116 where: short stacking energy: -61.169 Base-Backbone interact. energy: -1.009 local terms energy: -101.428294 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -157.720742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.720742 (E_RNA) where: Base-Base interactions energy: -89.250 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.461 local terms energy: -68.010356 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -150.948964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.948964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.948964 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -41.732 Base-Backbone interact. energy: -0.195 local terms energy: -81.587456 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: 1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -463.168803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.168803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168803 (E_RNA) where: Base-Base interactions energy: -322.120 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.014 local terms energy: -141.034915 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -444.618197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.618197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.618197 (E_RNA) where: Base-Base interactions energy: -296.937 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.200 local terms energy: -147.480955 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.597 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -431.634903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.634903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.634903 (E_RNA) where: Base-Base interactions energy: -297.353 where: short stacking energy: -130.199 Base-Backbone interact. energy: -1.395 local terms energy: -132.886162 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -416.773288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.773288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.773288 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.007 local terms energy: -135.541413 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -37.044 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: 94 Temperature: 1.100000 Total energy: -379.473331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.473331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.473331 (E_RNA) where: Base-Base interactions energy: -256.275 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.104 local terms energy: -123.094322 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -31.358 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -388.627215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.627215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.627215 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -115.650 Base-Backbone interact. energy: 0.411 local terms energy: -118.740051 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -33.365 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -273.094366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.094366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.094366 (E_RNA) where: Base-Base interactions energy: -171.186 where: short stacking energy: -92.221 Base-Backbone interact. energy: -0.532 local terms energy: -101.376789 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.049 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -258.382103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.382103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382103 (E_RNA) where: Base-Base interactions energy: -162.790 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.556 local terms energy: -95.035777 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -139.305856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.305856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.305856 (E_RNA) where: Base-Base interactions energy: -57.708 where: short stacking energy: -49.612 Base-Backbone interact. energy: -0.795 local terms energy: -80.802096 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -4.746 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: 94 Temperature: 1.350000 Total energy: -134.520371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.520371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.520371 (E_RNA) where: Base-Base interactions energy: -56.094 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.392 local terms energy: -78.034840 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -460.787148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.787148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.787148 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.176 local terms energy: -152.399765 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -440.517459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.517459 (E_RNA) where: Base-Base interactions energy: -299.845 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.112 local terms energy: -140.560539 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -428.909962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.909962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.909962 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.736 local terms energy: -143.090075 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -428.815324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.815324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.815324 (E_RNA) where: Base-Base interactions energy: -290.257 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.369 local terms energy: -138.189133 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.765 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -395.599385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599385 (E_RNA) where: Base-Base interactions energy: -265.546 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.510 local terms energy: -129.542601 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -37.194 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -381.423079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.423079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.423079 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -105.856 Base-Backbone interact. energy: -0.083 local terms energy: -115.623390 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -264.584382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.584382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.584382 (E_RNA) where: Base-Base interactions energy: -165.229 where: short stacking energy: -77.465 Base-Backbone interact. energy: -1.401 local terms energy: -97.954669 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -268.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.901749 (E_RNA) where: Base-Base interactions energy: -161.465 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.844 local terms energy: -106.592666 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -129.309932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.309932 (E_RNA) where: Base-Base interactions energy: -47.543 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.568 local terms energy: -81.198491 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.148 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -128.279969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.279969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.279969 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -41.224 Base-Backbone interact. energy: 0.001 local terms energy: -79.080464 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -8.825 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: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -446.588678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.588678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.588678 (E_RNA) where: Base-Base interactions energy: -303.859 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.203 local terms energy: -142.526680 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -443.067836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.067836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.067836 (E_RNA) where: Base-Base interactions energy: -301.145 where: short stacking energy: -137.026 Base-Backbone interact. energy: -0.130 local terms energy: -141.792498 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -415.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.797752 (E_RNA) where: Base-Base interactions energy: -287.786 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.793 local terms energy: -127.218560 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -431.319287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.319287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.319287 (E_RNA) where: Base-Base interactions energy: -284.291 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.023 local terms energy: -147.004737 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -398.980345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.980345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.980345 (E_RNA) where: Base-Base interactions energy: -265.004 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.102 local terms energy: -133.874934 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -32.407 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -398.749855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.749855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.749855 (E_RNA) where: Base-Base interactions energy: -271.565 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.703 local terms energy: -126.481217 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.086 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: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -289.114971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.114971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.114971 (E_RNA) where: Base-Base interactions energy: -183.996 where: short stacking energy: -94.446 Base-Backbone interact. energy: 0.565 local terms energy: -105.683868 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -262.792198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.792198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.792198 (E_RNA) where: Base-Base interactions energy: -162.304 where: short stacking energy: -83.748 Base-Backbone interact. energy: -1.096 local terms energy: -99.391904 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -19.450 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: 96 Temperature: 1.300000 Total energy: -136.637373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.637373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.637373 (E_RNA) where: Base-Base interactions energy: -71.938 where: short stacking energy: -58.441 Base-Backbone interact. energy: -1.166 local terms energy: -63.533757 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -132.073822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.073822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.073822 (E_RNA) where: Base-Base interactions energy: -49.793 where: short stacking energy: -28.683 Base-Backbone interact. energy: -0.176 local terms energy: -82.104244 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -452.646212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.646212 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.055 local terms energy: -147.817240 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -448.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.126245 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.695 local terms energy: -145.012270 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -40.470 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -428.531435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.531435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.531435 (E_RNA) where: Base-Base interactions energy: -301.968 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.086 local terms energy: -126.477201 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -419.393961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.393961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.393961 (E_RNA) where: Base-Base interactions energy: -282.383 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.113 local terms energy: -136.897926 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -399.217621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.217621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.217621 (E_RNA) where: Base-Base interactions energy: -271.356 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.009 local terms energy: -127.852301 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -385.840819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.840819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.840819 (E_RNA) where: Base-Base interactions energy: -251.745 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.485 local terms energy: -133.610428 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -288.000832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.000832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.000832 (E_RNA) where: Base-Base interactions energy: -167.604 where: short stacking energy: -88.981 Base-Backbone interact. energy: 0.022 local terms energy: -120.418214 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -20.947 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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -254.770525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.770525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770525 (E_RNA) where: Base-Base interactions energy: -160.451 where: short stacking energy: -77.009 Base-Backbone interact. energy: -0.163 local terms energy: -94.156872 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -148.713017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.713017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.713017 (E_RNA) where: Base-Base interactions energy: -69.193 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.425 local terms energy: -79.094341 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -127.645797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.645797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.645797 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -33.277 Base-Backbone interact. energy: -0.736 local terms energy: -86.872004 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -457.146456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.146456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.146456 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -137.196 Base-Backbone interact. energy: -2.885 local terms energy: -141.895649 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -38.422 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: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -446.660193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660193 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.153 local terms energy: -145.429730 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -426.352391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.352391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.352391 (E_RNA) where: Base-Base interactions energy: -282.739 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.060 local terms energy: -143.553477 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -413.435292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.435292 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -114.373 Base-Backbone interact. energy: -1.384 local terms energy: -126.010935 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -395.148666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.148666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.148666 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -128.172 Base-Backbone interact. energy: -0.375 local terms energy: -131.040790 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -388.959891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.959891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.959891 (E_RNA) where: Base-Base interactions energy: -259.360 where: short stacking energy: -114.732 Base-Backbone interact. energy: -1.912 local terms energy: -127.688258 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -270.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.592106 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.088 local terms energy: -100.732496 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -21.031 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -264.777164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.777164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.777164 (E_RNA) where: Base-Base interactions energy: -161.150 where: short stacking energy: -82.940 Base-Backbone interact. energy: -0.194 local terms energy: -103.432529 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -19.680 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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -128.779838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.779838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.779838 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -36.371 Base-Backbone interact. energy: -0.237 local terms energy: -86.944044 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -116.639304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.639304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.639304 (E_RNA) where: Base-Base interactions energy: -44.901 where: short stacking energy: -37.320 Base-Backbone interact. energy: -0.551 local terms energy: -71.187757 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: 3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -454.962170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.962170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.962170 (E_RNA) where: Base-Base interactions energy: -313.859 where: short stacking energy: -136.035 Base-Backbone interact. energy: -3.439 local terms energy: -137.664139 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -441.453256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.453256 (E_RNA) where: Base-Base interactions energy: -300.974 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.690 local terms energy: -139.789302 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -37.526 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -432.803206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.803206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.803206 (E_RNA) where: Base-Base interactions energy: -287.609 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.593 local terms energy: -144.600652 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -430.895267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.895267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895267 (E_RNA) where: Base-Base interactions energy: -306.364 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.011 local terms energy: -124.520721 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -39.553 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -390.247885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.247885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.247885 (E_RNA) where: Base-Base interactions energy: -264.466 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.289 local terms energy: -125.493242 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -382.261989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.261989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.261989 (E_RNA) where: Base-Base interactions energy: -264.723 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.767 local terms energy: -116.771061 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -282.647822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.647822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.647822 (E_RNA) where: Base-Base interactions energy: -165.704 where: short stacking energy: -91.423 Base-Backbone interact. energy: 0.863 local terms energy: -117.806810 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -22.605 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: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -263.761213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.761213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.761213 (E_RNA) where: Base-Base interactions energy: -162.216 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.231 local terms energy: -101.314552 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -15.666 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: 99 Temperature: 1.300000 Total energy: -133.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.508968 (E_RNA) where: Base-Base interactions energy: -49.459 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.149 local terms energy: -83.900991 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: 2.441 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: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -138.532686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.532686 (E_RNA) where: Base-Base interactions energy: -51.035 where: short stacking energy: -53.235 Base-Backbone interact. energy: -0.256 local terms energy: -87.241143 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -457.954028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.954028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.954028 (E_RNA) where: Base-Base interactions energy: -311.206 where: short stacking energy: -141.543 Base-Backbone interact. energy: -1.050 local terms energy: -145.698097 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -446.358344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.358344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.358344 (E_RNA) where: Base-Base interactions energy: -304.768 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.322 local terms energy: -141.267926 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -436.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.361800 (E_RNA) where: Base-Base interactions energy: -299.194 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.366 local terms energy: -136.801491 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -40.165 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -418.323626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.323626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.323626 (E_RNA) where: Base-Base interactions energy: -275.682 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.051 local terms energy: -142.590728 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -398.642873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.642873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.642873 (E_RNA) where: Base-Base interactions energy: -274.259 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.029 local terms energy: -124.354477 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -378.995985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.995985 (E_RNA) where: Base-Base interactions energy: -254.986 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.116 local terms energy: -123.894081 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -29.334 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -260.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.570958 (E_RNA) where: Base-Base interactions energy: -166.240 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.070 local terms energy: -94.261852 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -20.623 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -222.100096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.100096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.100096 (E_RNA) where: Base-Base interactions energy: -121.004 where: short stacking energy: -61.858 Base-Backbone interact. energy: 0.181 local terms energy: -101.277027 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -13.181 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: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -134.047215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.047215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.047215 (E_RNA) where: Base-Base interactions energy: -59.187 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.340 local terms energy: -74.520195 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -125.979114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.979114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.979114 (E_RNA) where: Base-Base interactions energy: -41.894 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.118 local terms energy: -83.966822 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -0.316 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -463.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.293316 (E_RNA) where: Base-Base interactions energy: -316.438 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.106 local terms energy: -146.748862 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -432.258824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.258824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.258824 (E_RNA) where: Base-Base interactions energy: -294.829 where: short stacking energy: -127.221 Base-Backbone interact. energy: 2.202 local terms energy: -139.631442 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -37.389 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -429.053548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.053548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.053548 (E_RNA) where: Base-Base interactions energy: -300.330 where: short stacking energy: -133.996 Base-Backbone interact. energy: -0.015 local terms energy: -128.707654 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -38.850 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -425.444167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.444167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.444167 (E_RNA) where: Base-Base interactions energy: -287.644 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.524 local terms energy: -137.275365 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -401.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.941930 (E_RNA) where: Base-Base interactions energy: -269.219 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.090 local terms energy: -132.633361 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -397.424703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.424703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.424703 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.007 local terms energy: -134.065840 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -281.153182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.153182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.153182 (E_RNA) where: Base-Base interactions energy: -165.726 where: short stacking energy: -77.090 Base-Backbone interact. energy: 0.071 local terms energy: -115.497561 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -240.323283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.323283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.323283 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.271 local terms energy: -93.105891 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -132.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.616736 (E_RNA) where: Base-Base interactions energy: -53.976 where: short stacking energy: -44.429 Base-Backbone interact. energy: -0.158 local terms energy: -78.482822 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -2.583 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -128.503310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.503310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.503310 (E_RNA) where: Base-Base interactions energy: -46.966 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.450 local terms energy: -81.087963 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -0.654 tors. eta vs tors. theta energy: -8.424 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -436.486430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.486430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.486430 (E_RNA) where: Base-Base interactions energy: -290.047 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.096 local terms energy: -146.342711 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -451.228220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.228220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.228220 (E_RNA) where: Base-Base interactions energy: -303.609 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.110 local terms energy: -147.509425 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -41.857 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -439.124382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.124382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.124382 (E_RNA) where: Base-Base interactions energy: -308.189 where: short stacking energy: -141.386 Base-Backbone interact. energy: -1.641 local terms energy: -129.294379 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -413.923957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.923957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.923957 (E_RNA) where: Base-Base interactions energy: -279.003 where: short stacking energy: -134.292 Base-Backbone interact. energy: -1.057 local terms energy: -133.863345 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -407.141335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.141335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.141335 (E_RNA) where: Base-Base interactions energy: -273.478 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.284 local terms energy: -133.379720 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -398.163435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.163435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.163435 (E_RNA) where: Base-Base interactions energy: -268.089 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.160 local terms energy: -129.914341 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -277.679287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.679287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.679287 (E_RNA) where: Base-Base interactions energy: -165.383 where: short stacking energy: -93.034 Base-Backbone interact. energy: -1.023 local terms energy: -111.273408 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -257.815068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.815068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.815068 (E_RNA) where: Base-Base interactions energy: -148.704 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.945 local terms energy: -108.165446 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -126.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.385197 (E_RNA) where: Base-Base interactions energy: -55.771 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.910 local terms energy: -69.704203 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -1.773 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -124.685748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.685748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.685748 (E_RNA) where: Base-Base interactions energy: -51.759 where: short stacking energy: -45.474 Base-Backbone interact. energy: 0.495 local terms energy: -73.421096 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -3.495 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -435.530963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.530963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.530963 (E_RNA) where: Base-Base interactions energy: -287.530 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.335 local terms energy: -147.666178 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -38.560 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: 103 Temperature: 0.950000 Total energy: -444.679903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.679903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.679903 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -141.388 Base-Backbone interact. energy: 0.573 local terms energy: -131.986130 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -40.835 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -437.495294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.495294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.495294 (E_RNA) where: Base-Base interactions energy: -295.904 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.811 local terms energy: -140.779363 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.224 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -420.531526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.531526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.531526 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -131.074 Base-Backbone interact. energy: -0.312 local terms energy: -124.229005 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.219 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -392.646704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.646704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.646704 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.227 local terms energy: -132.018128 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -391.763849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.763849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.763849 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.034 local terms energy: -126.329608 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -263.662258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.662258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.662258 (E_RNA) where: Base-Base interactions energy: -167.747 where: short stacking energy: -78.447 Base-Backbone interact. energy: -0.630 local terms energy: -95.285250 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -268.316196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.316196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.316196 (E_RNA) where: Base-Base interactions energy: -159.567 where: short stacking energy: -81.954 Base-Backbone interact. energy: -1.910 local terms energy: -106.838677 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -138.325565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.325565 (E_RNA) where: Base-Base interactions energy: -63.746 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.599 local terms energy: -73.980026 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: 5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -122.120810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.120810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.120810 (E_RNA) where: Base-Base interactions energy: -43.263 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.511 local terms energy: -78.346980 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -443.909087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.909087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.909087 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -134.819 Base-Backbone interact. energy: -1.204 local terms energy: -139.856886 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -433.797163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.797163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.797163 (E_RNA) where: Base-Base interactions energy: -285.977 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.010 local terms energy: -147.809276 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -434.103468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.103468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.103468 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -126.163 Base-Backbone interact. energy: -0.360 local terms energy: -143.586412 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.237 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -420.379506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.379506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.379506 (E_RNA) where: Base-Base interactions energy: -285.682 where: short stacking energy: -124.279 Base-Backbone interact. energy: -0.388 local terms energy: -134.309242 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -397.447678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.447678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.447678 (E_RNA) where: Base-Base interactions energy: -263.503 where: short stacking energy: -125.765 Base-Backbone interact. energy: 1.248 local terms energy: -135.193056 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -385.960238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.960238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.960238 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.662 local terms energy: -132.576253 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -266.774865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.774865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.774865 (E_RNA) where: Base-Base interactions energy: -146.467 where: short stacking energy: -87.571 Base-Backbone interact. energy: -0.160 local terms energy: -120.148538 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -290.981353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.981353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.981353 (E_RNA) where: Base-Base interactions energy: -172.496 where: short stacking energy: -91.944 Base-Backbone interact. energy: -0.104 local terms energy: -118.382023 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -140.163828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.163828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.163828 (E_RNA) where: Base-Base interactions energy: -57.844 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.140 local terms energy: -82.180036 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -115.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.423121 (E_RNA) where: Base-Base interactions energy: -47.720 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.223 local terms energy: -67.479672 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.656 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: 105 Temperature: 0.900000 Total energy: -441.413833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.413833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.413833 (E_RNA) where: Base-Base interactions energy: -301.210 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.001 local terms energy: -140.202960 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -453.373475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.373475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.373475 (E_RNA) where: Base-Base interactions energy: -306.760 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.342 local terms energy: -146.271363 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -417.300361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.300361 (E_RNA) where: Base-Base interactions energy: -274.721 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.013 local terms energy: -142.566163 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -39.121 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -427.717044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.717044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.717044 (E_RNA) where: Base-Base interactions energy: -284.680 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.001 local terms energy: -143.036325 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -405.201464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.201464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.201464 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.055 local terms energy: -138.470021 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -386.357959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.357959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357959 (E_RNA) where: Base-Base interactions energy: -259.053 where: short stacking energy: -119.105 Base-Backbone interact. energy: -1.422 local terms energy: -125.882571 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -31.691 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -280.623574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.623574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.623574 (E_RNA) where: Base-Base interactions energy: -171.852 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.633 local terms energy: -108.138184 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -32.497 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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -264.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.257017 (E_RNA) where: Base-Base interactions energy: -154.687 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.234 local terms energy: -109.336319 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -147.697253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.697253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.697253 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.360 local terms energy: -94.057926 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -142.969555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.969555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.969555 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -44.086 Base-Backbone interact. energy: -0.283 local terms energy: -84.490281 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -464.562754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.562754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562754 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.277 local terms energy: -145.290282 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.343 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -444.316416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.316416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.316416 (E_RNA) where: Base-Base interactions energy: -300.373 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.131 local terms energy: -143.812643 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -441.722717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.722717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.722717 (E_RNA) where: Base-Base interactions energy: -293.171 where: short stacking energy: -139.710 Base-Backbone interact. energy: -1.076 local terms energy: -147.475095 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -41.986 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: 106 Temperature: 1.050000 Total energy: -415.315302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.315302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.315302 (E_RNA) where: Base-Base interactions energy: -272.878 where: short stacking energy: -128.034 Base-Backbone interact. energy: -0.211 local terms energy: -142.225858 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -408.500405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.500405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.500405 (E_RNA) where: Base-Base interactions energy: -277.414 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.348 local terms energy: -130.738528 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -400.874849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.874849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.874849 (E_RNA) where: Base-Base interactions energy: -268.060 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.451 local terms energy: -132.363137 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -37.808 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: 106 Temperature: 1.200000 Total energy: -281.173805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.173805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.173805 (E_RNA) where: Base-Base interactions energy: -176.068 where: short stacking energy: -91.031 Base-Backbone interact. energy: 0.223 local terms energy: -105.328277 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -277.639051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.639051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.639051 (E_RNA) where: Base-Base interactions energy: -164.880 where: short stacking energy: -85.285 Base-Backbone interact. energy: 0.989 local terms energy: -113.747650 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -131.836251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.836251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.836251 (E_RNA) where: Base-Base interactions energy: -50.827 where: short stacking energy: -48.296 Base-Backbone interact. energy: -0.786 local terms energy: -80.222753 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -7.981 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -115.751274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.751274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.751274 (E_RNA) where: Base-Base interactions energy: -36.734 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.347 local terms energy: -78.670782 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -2.696 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -458.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.364908 (E_RNA) where: Base-Base interactions energy: -318.485 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.244 local terms energy: -139.635676 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -446.637208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.637208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.637208 (E_RNA) where: Base-Base interactions energy: -293.271 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.002 local terms energy: -153.364597 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -449.253969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253969 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -118.090 Base-Backbone interact. energy: 0.107 local terms energy: -138.243665 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.715 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -396.391556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.391556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.391556 (E_RNA) where: Base-Base interactions energy: -271.219 where: short stacking energy: -106.753 Base-Backbone interact. energy: -1.196 local terms energy: -123.976791 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -391.615000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.615000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615000 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -128.360 Base-Backbone interact. energy: -0.012 local terms energy: -125.038949 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -382.071755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.071755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.071755 (E_RNA) where: Base-Base interactions energy: -244.881 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.149 local terms energy: -137.041566 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -276.595162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.595162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.595162 (E_RNA) where: Base-Base interactions energy: -173.749 where: short stacking energy: -85.585 Base-Backbone interact. energy: 0.185 local terms energy: -103.030936 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -278.950648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.950648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.950648 (E_RNA) where: Base-Base interactions energy: -172.921 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.807 local terms energy: -105.223113 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -174.300806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.300806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.300806 (E_RNA) where: Base-Base interactions energy: -86.477 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.198 local terms energy: -87.625514 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -124.298926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.298926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.298926 (E_RNA) where: Base-Base interactions energy: -49.047 where: short stacking energy: -41.549 Base-Backbone interact. energy: 1.490 local terms energy: -76.741556 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -440.277656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.277656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.277656 (E_RNA) where: Base-Base interactions energy: -295.147 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.150 local terms energy: -144.980274 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -452.789907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.789907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.789907 (E_RNA) where: Base-Base interactions energy: -314.977 where: short stacking energy: -137.208 Base-Backbone interact. energy: -1.108 local terms energy: -136.704608 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -416.731765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.731765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.731765 (E_RNA) where: Base-Base interactions energy: -284.058 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.238 local terms energy: -132.435327 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -425.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728066 (E_RNA) where: Base-Base interactions energy: -289.509 where: short stacking energy: -120.168 Base-Backbone interact. energy: -0.084 local terms energy: -136.135466 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -390.373527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.373527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.373527 (E_RNA) where: Base-Base interactions energy: -266.045 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.676 local terms energy: -123.652649 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -387.273882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.273882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.273882 (E_RNA) where: Base-Base interactions energy: -253.105 where: short stacking energy: -111.296 Base-Backbone interact. energy: -0.637 local terms energy: -133.532134 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -277.884431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.884431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.884431 (E_RNA) where: Base-Base interactions energy: -168.734 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.239 local terms energy: -108.910559 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -269.099599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.099599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.099599 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.204 local terms energy: -102.372997 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -198.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.395431 (E_RNA) where: Base-Base interactions energy: -106.527 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.884 local terms energy: -90.983871 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -130.268357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.268357 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -38.087 Base-Backbone interact. energy: 0.414 local terms energy: -87.929691 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -2.874 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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -444.260470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.260470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.260470 (E_RNA) where: Base-Base interactions energy: -300.031 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.701 local terms energy: -143.527691 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -38.931 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -448.405794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.405794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.405794 (E_RNA) where: Base-Base interactions energy: -305.404 where: short stacking energy: -137.231 Base-Backbone interact. energy: -0.699 local terms energy: -142.302773 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -419.767403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.767403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.767403 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -134.754 Base-Backbone interact. energy: -0.116 local terms energy: -130.539071 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -430.873056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.873056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.873056 (E_RNA) where: Base-Base interactions energy: -304.270 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.648 local terms energy: -125.954618 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -418.332884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.332884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.332884 (E_RNA) where: Base-Base interactions energy: -282.118 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.302 local terms energy: -135.912921 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -372.605801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.605801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.605801 (E_RNA) where: Base-Base interactions energy: -241.958 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.006 local terms energy: -130.641962 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -35.645 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -274.434397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.434397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434397 (E_RNA) where: Base-Base interactions energy: -169.089 where: short stacking energy: -88.881 Base-Backbone interact. energy: -1.097 local terms energy: -104.248026 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -258.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.623904 (E_RNA) where: Base-Base interactions energy: -163.753 where: short stacking energy: -83.448 Base-Backbone interact. energy: -0.095 local terms energy: -94.776266 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -19.828 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -190.301639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.301639 (E_RNA) where: Base-Base interactions energy: -95.418 where: short stacking energy: -60.065 Base-Backbone interact. energy: -1.038 local terms energy: -93.845930 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -134.929771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.929771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.929771 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.294 local terms energy: -90.535473 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -456.449616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.449616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449616 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -144.742 Base-Backbone interact. energy: 1.694 local terms energy: -141.948391 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -36.984 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -445.883033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.883033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.883033 (E_RNA) where: Base-Base interactions energy: -298.639 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.034 local terms energy: -147.209492 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -434.329700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.329700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.329700 (E_RNA) where: Base-Base interactions energy: -293.078 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.050 local terms energy: -141.201722 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -40.475 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -394.731204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.731204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.731204 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.046 local terms energy: -132.399689 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -380.918776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.918776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.918776 (E_RNA) where: Base-Base interactions energy: -259.306 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.337 local terms energy: -121.275408 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -26.897 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -384.865231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.865231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.865231 (E_RNA) where: Base-Base interactions energy: -263.121 where: short stacking energy: -125.489 Base-Backbone interact. energy: -0.026 local terms energy: -121.718110 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -31.544 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -279.542617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.542617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.542617 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -96.603 Base-Backbone interact. energy: -0.319 local terms energy: -112.258336 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -26.687 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -239.750702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.750702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.750702 (E_RNA) where: Base-Base interactions energy: -136.319 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.444 local terms energy: -102.987800 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -170.492749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.492749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.492749 (E_RNA) where: Base-Base interactions energy: -102.316 where: short stacking energy: -65.212 Base-Backbone interact. energy: 0.713 local terms energy: -68.889645 where: bonds (distance) C4'-P energy: -8.383 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -130.686105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.686105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.686105 (E_RNA) where: Base-Base interactions energy: -49.643 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.409 local terms energy: -80.634471 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -462.149790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.149790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.149790 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.006 local terms energy: -145.140052 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -41.444 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -440.277407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.277407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.277407 (E_RNA) where: Base-Base interactions energy: -288.129 where: short stacking energy: -138.192 Base-Backbone interact. energy: -1.061 local terms energy: -151.087997 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -432.872218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.872218 (E_RNA) where: Base-Base interactions energy: -294.386 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.100 local terms energy: -138.386335 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -404.568193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.568193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.568193 (E_RNA) where: Base-Base interactions energy: -259.610 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.009 local terms energy: -144.949858 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -381.770744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.770744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.770744 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -111.083 Base-Backbone interact. energy: 0.999 local terms energy: -122.210651 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -370.505090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.505090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.505090 (E_RNA) where: Base-Base interactions energy: -248.134 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.091 local terms energy: -122.279515 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -31.124 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -275.900914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.900914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.900914 (E_RNA) where: Base-Base interactions energy: -158.126 where: short stacking energy: -88.733 Base-Backbone interact. energy: -0.673 local terms energy: -117.102858 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -146.142205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.142205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.142205 (E_RNA) where: Base-Base interactions energy: -56.428 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.437 local terms energy: -89.277140 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: 0.353 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -224.189771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.189771 (E_RNA) where: Base-Base interactions energy: -124.964 where: short stacking energy: -57.631 Base-Backbone interact. energy: -1.480 local terms energy: -97.745356 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -7.599 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: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -129.600613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.600613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.600613 (E_RNA) where: Base-Base interactions energy: -47.457 where: short stacking energy: -40.098 Base-Backbone interact. energy: -1.179 local terms energy: -80.964122 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -458.567322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.567322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.567322 (E_RNA) where: Base-Base interactions energy: -304.406 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.154 local terms energy: -154.007631 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -42.372 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -443.761736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.761736 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.641 local terms energy: -146.807829 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -419.763837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.763837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.763837 (E_RNA) where: Base-Base interactions energy: -285.505 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.244 local terms energy: -134.015390 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -36.194 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -398.935125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.935125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.935125 (E_RNA) where: Base-Base interactions energy: -284.871 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.304 local terms energy: -113.759362 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -25.768 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -392.474572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.474572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.474572 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -125.564 Base-Backbone interact. energy: -0.029 local terms energy: -133.671194 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -384.714625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.714625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.714625 (E_RNA) where: Base-Base interactions energy: -258.184 where: short stacking energy: -123.449 Base-Backbone interact. energy: -1.172 local terms energy: -125.358183 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -270.309528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.309528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.309528 (E_RNA) where: Base-Base interactions energy: -163.191 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.932 local terms energy: -106.186512 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -174.807143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.807143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.807143 (E_RNA) where: Base-Base interactions energy: -87.093 where: short stacking energy: -58.805 Base-Backbone interact. energy: -0.468 local terms energy: -87.246624 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -1.249 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: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -179.754479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.754479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.754479 (E_RNA) where: Base-Base interactions energy: -90.380 where: short stacking energy: -51.738 Base-Backbone interact. energy: -0.273 local terms energy: -89.101005 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -4.384 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -167.701535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.701535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.701535 (E_RNA) where: Base-Base interactions energy: -96.936 where: short stacking energy: -28.053 Base-Backbone interact. energy: -0.280 local terms energy: -70.485730 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -9.982 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -445.013484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.013484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.013484 (E_RNA) where: Base-Base interactions energy: -306.674 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.081 local terms energy: -138.257964 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -446.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.560103 (E_RNA) where: Base-Base interactions energy: -308.452 where: short stacking energy: -130.687 Base-Backbone interact. energy: 0.369 local terms energy: -138.477247 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -439.576782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576782 (E_RNA) where: Base-Base interactions energy: -295.365 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.151 local terms energy: -144.060450 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -394.140637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.140637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.140637 (E_RNA) where: Base-Base interactions energy: -260.332 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.195 local terms energy: -133.612946 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -398.358792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.358792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.358792 (E_RNA) where: Base-Base interactions energy: -264.493 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.010 local terms energy: -133.856193 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -391.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.076866 (E_RNA) where: Base-Base interactions energy: -248.566 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.559 local terms energy: -141.951909 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -277.764234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.764234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.764234 (E_RNA) where: Base-Base interactions energy: -172.621 where: short stacking energy: -87.425 Base-Backbone interact. energy: -2.344 local terms energy: -102.799251 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -21.629 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -143.109025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.109025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.109025 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -48.356 Base-Backbone interact. energy: -0.373 local terms energy: -72.407019 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -146.795676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.795676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.795676 (E_RNA) where: Base-Base interactions energy: -51.057 where: short stacking energy: -46.852 Base-Backbone interact. energy: -0.971 local terms energy: -94.767103 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -117.565870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.565870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.565870 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -27.212 Base-Backbone interact. energy: 0.648 local terms energy: -75.201065 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: 3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -450.146068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.146068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.146068 (E_RNA) where: Base-Base interactions energy: -309.952 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.095 local terms energy: -140.099455 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -41.032 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: 114 Temperature: 0.950000 Total energy: -448.425683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425683 (E_RNA) where: Base-Base interactions energy: -312.486 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.521 local terms energy: -135.419451 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -425.998581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.998581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.998581 (E_RNA) where: Base-Base interactions energy: -278.548 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.009 local terms energy: -147.441882 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -394.006291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.006291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.006291 (E_RNA) where: Base-Base interactions energy: -271.908 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.311 local terms energy: -121.786763 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -390.067636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.067636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.067636 (E_RNA) where: Base-Base interactions energy: -252.137 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.816 local terms energy: -137.114526 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -36.953 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -377.688891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.688891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.688891 (E_RNA) where: Base-Base interactions energy: -248.910 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.249 local terms energy: -128.529073 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -281.066679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.066679 (E_RNA) where: Base-Base interactions energy: -167.753 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.113 local terms energy: -113.201058 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -23.817 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -149.108953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.108953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.108953 (E_RNA) where: Base-Base interactions energy: -78.365 where: short stacking energy: -42.027 Base-Backbone interact. energy: 0.148 local terms energy: -70.892180 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: 4.142 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -132.220589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.220589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.220589 (E_RNA) where: Base-Base interactions energy: -51.462 where: short stacking energy: -51.727 Base-Backbone interact. energy: -1.415 local terms energy: -79.343284 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -7.407 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: 114 Temperature: 1.350000 Total energy: -129.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.331186 (E_RNA) where: Base-Base interactions energy: -56.692 where: short stacking energy: -38.064 Base-Backbone interact. energy: 3.132 local terms energy: -75.770912 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: 8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -457.755509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.755509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.755509 (E_RNA) where: Base-Base interactions energy: -311.105 where: short stacking energy: -131.556 Base-Backbone interact. energy: -1.002 local terms energy: -145.648232 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -434.102669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.102669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.102669 (E_RNA) where: Base-Base interactions energy: -294.714 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.025 local terms energy: -139.363121 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -38.955 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -431.302169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.302169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.302169 (E_RNA) where: Base-Base interactions energy: -294.819 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.032 local terms energy: -136.450781 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -404.433384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.433384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.433384 (E_RNA) where: Base-Base interactions energy: -268.435 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.319 local terms energy: -135.679488 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -391.889393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.889393 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -121.557 Base-Backbone interact. energy: 0.545 local terms energy: -134.112928 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -386.663559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.663559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.663559 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.065 local terms energy: -126.286295 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -29.924 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -261.480584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.480584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.480584 (E_RNA) where: Base-Base interactions energy: -155.956 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.160 local terms energy: -105.364941 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -135.902948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.902948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.902948 (E_RNA) where: Base-Base interactions energy: -58.661 where: short stacking energy: -42.564 Base-Backbone interact. energy: 5.154 local terms energy: -82.396347 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -137.028534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.028534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.028534 (E_RNA) where: Base-Base interactions energy: -55.924 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.299 local terms energy: -80.804898 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -5.258 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -142.119333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.119333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.119333 (E_RNA) where: Base-Base interactions energy: -58.198 where: short stacking energy: -53.438 Base-Backbone interact. energy: 2.857 local terms energy: -86.777992 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -4.329 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -448.165031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.165031 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.892 local terms energy: -142.814762 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -41.702 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -423.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.524423 (E_RNA) where: Base-Base interactions energy: -286.652 where: short stacking energy: -128.585 Base-Backbone interact. energy: 0.225 local terms energy: -137.096998 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.746 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: 116 Temperature: 1.000000 Total energy: -423.239154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.239154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.239154 (E_RNA) where: Base-Base interactions energy: -274.379 where: short stacking energy: -127.097 Base-Backbone interact. energy: -1.443 local terms energy: -147.416836 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -40.678 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: 116 Temperature: 1.050000 Total energy: -434.877816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.877816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.877816 (E_RNA) where: Base-Base interactions energy: -308.130 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.240 local terms energy: -126.507549 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -396.454639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.454639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.454639 (E_RNA) where: Base-Base interactions energy: -270.985 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.179 local terms energy: -125.290299 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -383.754863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.754863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.754863 (E_RNA) where: Base-Base interactions energy: -256.917 where: short stacking energy: -128.299 Base-Backbone interact. energy: -0.806 local terms energy: -126.031799 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.771 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -289.853172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.853172 (E_RNA) where: Base-Base interactions energy: -169.961 where: short stacking energy: -91.206 Base-Backbone interact. energy: -0.358 local terms energy: -119.534518 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -27.686 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: 116 Temperature: 1.250000 Total energy: -153.032001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.032001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.032001 (E_RNA) where: Base-Base interactions energy: -58.845 where: short stacking energy: -44.902 Base-Backbone interact. energy: 0.852 local terms energy: -95.039001 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.166 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -129.855006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.855006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.855006 (E_RNA) where: Base-Base interactions energy: -48.354 where: short stacking energy: -31.630 Base-Backbone interact. energy: -0.283 local terms energy: -81.217549 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: 0.435 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -131.508698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.508698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.508698 (E_RNA) where: Base-Base interactions energy: -58.189 where: short stacking energy: -53.071 Base-Backbone interact. energy: 1.185 local terms energy: -74.504779 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -442.600260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.600260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.600260 (E_RNA) where: Base-Base interactions energy: -306.569 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.847 local terms energy: -135.184696 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.338 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -426.774258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.774258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.774258 (E_RNA) where: Base-Base interactions energy: -286.558 where: short stacking energy: -125.916 Base-Backbone interact. energy: -0.042 local terms energy: -140.173355 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -39.867 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -406.492750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.492750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.492750 (E_RNA) where: Base-Base interactions energy: -280.283 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.445 local terms energy: -125.765530 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -30.068 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: 117 Temperature: 1.050000 Total energy: -427.574469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.574469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.574469 (E_RNA) where: Base-Base interactions energy: -304.766 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.745 local terms energy: -122.064097 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -35.695 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -389.094708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.094708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.094708 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.004 local terms energy: -123.945153 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -33.842 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -385.879448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.879448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.879448 (E_RNA) where: Base-Base interactions energy: -249.364 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.412 local terms energy: -136.104175 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -32.471 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -282.506481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.506481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.506481 (E_RNA) where: Base-Base interactions energy: -179.996 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.193 local terms energy: -102.317409 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -25.179 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -143.938271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.938271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.938271 (E_RNA) where: Base-Base interactions energy: -55.448 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.220 local terms energy: -88.270814 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -153.534821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.534821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.534821 (E_RNA) where: Base-Base interactions energy: -53.374 where: short stacking energy: -40.505 Base-Backbone interact. energy: 2.141 local terms energy: -102.302131 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -118.399036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.399036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.399036 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.339 local terms energy: -80.955426 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -3.366 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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -445.543001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.543001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.543001 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -135.234 Base-Backbone interact. energy: 0.736 local terms energy: -137.839801 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -433.271585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.271585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.271585 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.506 local terms energy: -140.197014 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -39.326 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: 118 Temperature: 1.000000 Total energy: -419.812648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.812648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812648 (E_RNA) where: Base-Base interactions energy: -286.271 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.145 local terms energy: -133.396749 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -402.613043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.613043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.613043 (E_RNA) where: Base-Base interactions energy: -263.821 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.038 local terms energy: -138.754087 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -39.774 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -391.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.110226 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.790 local terms energy: -122.582836 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -407.242663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.242663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.242663 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.258 local terms energy: -134.663532 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -192.376818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.376818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.376818 (E_RNA) where: Base-Base interactions energy: -90.362 where: short stacking energy: -56.453 Base-Backbone interact. energy: -1.127 local terms energy: -100.887870 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -18.488 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -290.363804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.363804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.363804 (E_RNA) where: Base-Base interactions energy: -176.844 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.079 local terms energy: -113.441127 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -143.998280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.998280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.998280 (E_RNA) where: Base-Base interactions energy: -66.688 where: short stacking energy: -52.622 Base-Backbone interact. energy: -1.031 local terms energy: -76.279352 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -145.750708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.750708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.750708 (E_RNA) where: Base-Base interactions energy: -50.895 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.442 local terms energy: -93.413275 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -458.467515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.467515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.467515 (E_RNA) where: Base-Base interactions energy: -311.019 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.917 local terms energy: -146.532324 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.049 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -433.029005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.029005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.029005 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.042 local terms energy: -142.507048 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.778 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -420.838052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.838052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.838052 (E_RNA) where: Base-Base interactions energy: -295.314 where: short stacking energy: -123.737 Base-Backbone interact. energy: -1.072 local terms energy: -124.452150 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -396.140668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.140668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.140668 (E_RNA) where: Base-Base interactions energy: -274.899 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.252 local terms energy: -120.990040 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -393.671897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.671897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.671897 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.014 local terms energy: -134.794989 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.997 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -388.517028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.517028 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.279 local terms energy: -125.264304 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -165.442371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.442371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.442371 (E_RNA) where: Base-Base interactions energy: -75.593 where: short stacking energy: -66.444 Base-Backbone interact. energy: -0.775 local terms energy: -89.073757 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -268.156128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.156128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.156128 (E_RNA) where: Base-Base interactions energy: -163.249 where: short stacking energy: -90.138 Base-Backbone interact. energy: -1.598 local terms energy: -103.309224 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -144.982407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.982407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.982407 (E_RNA) where: Base-Base interactions energy: -56.499 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.852 local terms energy: -87.631146 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -11.414 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -127.377036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.377036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.377036 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -35.065 Base-Backbone interact. energy: -0.368 local terms energy: -91.686313 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -445.203940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.203940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.203940 (E_RNA) where: Base-Base interactions energy: -301.717 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.005 local terms energy: -143.482228 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -39.891 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -447.129902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.129902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129902 (E_RNA) where: Base-Base interactions energy: -315.222 where: short stacking energy: -132.912 Base-Backbone interact. energy: -0.978 local terms energy: -130.929099 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -37.294 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -423.021434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.021434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.021434 (E_RNA) where: Base-Base interactions energy: -276.624 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.320 local terms energy: -146.077158 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -37.653 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: 120 Temperature: 1.050000 Total energy: -403.477330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.477330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.477330 (E_RNA) where: Base-Base interactions energy: -268.774 where: short stacking energy: -124.264 Base-Backbone interact. energy: -0.938 local terms energy: -133.765621 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -30.293 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -390.772784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.772784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772784 (E_RNA) where: Base-Base interactions energy: -263.157 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.179 local terms energy: -127.437592 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -31.788 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -381.093508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.093508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.093508 (E_RNA) where: Base-Base interactions energy: -250.560 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.208 local terms energy: -130.325405 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -283.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.254031 (E_RNA) where: Base-Base interactions energy: -161.481 where: short stacking energy: -86.597 Base-Backbone interact. energy: 0.517 local terms energy: -122.290795 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -142.548676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.548676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.548676 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.988 local terms energy: -87.261945 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -134.209894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.209894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.209894 (E_RNA) where: Base-Base interactions energy: -42.588 where: short stacking energy: -40.083 Base-Backbone interact. energy: -0.102 local terms energy: -91.519851 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -4.061 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -123.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.290975 (E_RNA) where: Base-Base interactions energy: -59.657 where: short stacking energy: -40.148 Base-Backbone interact. energy: 5.925 local terms energy: -69.558187 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -447.864309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.864309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.864309 (E_RNA) where: Base-Base interactions energy: -304.304 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.029 local terms energy: -143.531104 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.959 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: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -440.262196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.262196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.262196 (E_RNA) where: Base-Base interactions energy: -309.176 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.080 local terms energy: -131.006226 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -401.747450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.747450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747450 (E_RNA) where: Base-Base interactions energy: -270.143 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.358 local terms energy: -131.245776 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -32.426 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -408.530223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.530223 (E_RNA) where: Base-Base interactions energy: -271.064 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.839 local terms energy: -136.627334 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -403.839034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.839034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.839034 (E_RNA) where: Base-Base interactions energy: -287.076 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.445 local terms energy: -116.318061 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -376.378936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.378936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.378936 (E_RNA) where: Base-Base interactions energy: -259.868 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.269 local terms energy: -116.242309 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -32.826 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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -275.274249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.274249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.274249 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.203 local terms energy: -105.906688 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -19.211 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -131.910077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.910077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.910077 (E_RNA) where: Base-Base interactions energy: -49.723 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.771 local terms energy: -81.415873 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -123.679268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.679268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.679268 (E_RNA) where: Base-Base interactions energy: -47.960 where: short stacking energy: -40.813 Base-Backbone interact. energy: 2.552 local terms energy: -78.272186 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: 7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -130.059251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.059251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.059251 (E_RNA) where: Base-Base interactions energy: -57.652 where: short stacking energy: -23.835 Base-Backbone interact. energy: -0.933 local terms energy: -71.473610 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: 2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -450.987545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.987545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.987545 (E_RNA) where: Base-Base interactions energy: -308.028 where: short stacking energy: -134.818 Base-Backbone interact. energy: -1.003 local terms energy: -141.956941 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -38.127 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -440.247380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.247380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.247380 (E_RNA) where: Base-Base interactions energy: -297.913 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.179 local terms energy: -142.155526 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -43.304 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -414.692916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.692916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.692916 (E_RNA) where: Base-Base interactions energy: -285.187 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.093 local terms energy: -129.412470 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -408.552974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.552974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.552974 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -126.983 Base-Backbone interact. energy: -0.011 local terms energy: -135.842532 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -390.973002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.973002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.973002 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.118 local terms energy: -129.673497 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -35.625 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -376.068403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068403 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -116.371 Base-Backbone interact. energy: -0.114 local terms energy: -122.358456 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -32.078 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -273.804199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804199 (E_RNA) where: Base-Base interactions energy: -157.823 where: short stacking energy: -83.093 Base-Backbone interact. energy: 0.136 local terms energy: -116.117255 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -145.216099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.216099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.216099 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -39.742 Base-Backbone interact. energy: -0.963 local terms energy: -92.292105 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -143.375257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.375257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.375257 (E_RNA) where: Base-Base interactions energy: -65.848 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.261 local terms energy: -77.266544 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -4.984 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -118.403762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.403762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.403762 (E_RNA) where: Base-Base interactions energy: -47.459 where: short stacking energy: -34.292 Base-Backbone interact. energy: -0.127 local terms energy: -70.817684 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -454.263564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.263564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.263564 (E_RNA) where: Base-Base interactions energy: -313.259 where: short stacking energy: -134.929 Base-Backbone interact. energy: 1.507 local terms energy: -142.511285 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -440.431907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.431907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.431907 (E_RNA) where: Base-Base interactions energy: -309.170 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.071 local terms energy: -131.190843 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -412.112548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.112548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.112548 (E_RNA) where: Base-Base interactions energy: -282.013 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.266 local terms energy: -129.833698 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.364 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -398.664729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.664729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.664729 (E_RNA) where: Base-Base interactions energy: -272.375 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.037 local terms energy: -126.252603 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -396.734468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.734468 (E_RNA) where: Base-Base interactions energy: -272.779 where: short stacking energy: -124.933 Base-Backbone interact. energy: -1.259 local terms energy: -122.695933 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -387.475592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.475592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.475592 (E_RNA) where: Base-Base interactions energy: -259.796 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.546 local terms energy: -127.134254 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -263.034216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.034216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.034216 (E_RNA) where: Base-Base interactions energy: -154.725 where: short stacking energy: -80.341 Base-Backbone interact. energy: -0.753 local terms energy: -107.555449 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -147.014134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.014134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.014134 (E_RNA) where: Base-Base interactions energy: -64.906 where: short stacking energy: -47.663 Base-Backbone interact. energy: -0.341 local terms energy: -81.766800 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -125.302181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.302181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.302181 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.551 local terms energy: -86.321212 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -124.896100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.896100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.896100 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -46.513 Base-Backbone interact. energy: -0.256 local terms energy: -76.524362 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -451.351031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.351031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.351031 (E_RNA) where: Base-Base interactions energy: -300.808 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.013 local terms energy: -150.530617 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -439.767844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.767844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.767844 (E_RNA) where: Base-Base interactions energy: -305.283 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.150 local terms energy: -134.335101 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -40.837 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -418.211341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.211341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.211341 (E_RNA) where: Base-Base interactions energy: -288.659 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.561 local terms energy: -128.991496 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -32.323 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -407.617441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.617441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.617441 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.081 local terms energy: -129.303571 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -390.594782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.594782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.594782 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.991 local terms energy: -126.056378 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -35.490 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -386.753910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.753910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753910 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -112.746 Base-Backbone interact. energy: -0.729 local terms energy: -131.148946 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -268.033279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.033279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.033279 (E_RNA) where: Base-Base interactions energy: -165.114 where: short stacking energy: -86.103 Base-Backbone interact. energy: -1.117 local terms energy: -101.802359 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -22.277 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -143.730878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.730878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.730878 (E_RNA) where: Base-Base interactions energy: -68.186 where: short stacking energy: -34.581 Base-Backbone interact. energy: -0.909 local terms energy: -74.635385 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: 0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -134.850977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.850977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.850977 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.015 local terms energy: -86.721642 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -4.978 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -133.430250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.430250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.430250 (E_RNA) where: Base-Base interactions energy: -57.331 where: short stacking energy: -40.825 Base-Backbone interact. energy: -0.393 local terms energy: -75.706200 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -440.123517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.123517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.123517 (E_RNA) where: Base-Base interactions energy: -294.093 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.023 local terms energy: -146.006992 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -434.928062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.928062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.928062 (E_RNA) where: Base-Base interactions energy: -295.398 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.009 local terms energy: -139.521252 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.393 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -441.323566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.323566 (E_RNA) where: Base-Base interactions energy: -298.922 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.570 local terms energy: -141.831690 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -41.711 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -404.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.478495 (E_RNA) where: Base-Base interactions energy: -275.941 where: short stacking energy: -116.935 Base-Backbone interact. energy: 0.622 local terms energy: -129.160201 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -385.359112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.359112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359112 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.120 local terms energy: -125.718391 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -393.421310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.421310 (E_RNA) where: Base-Base interactions energy: -262.181 where: short stacking energy: -123.460 Base-Backbone interact. energy: 1.093 local terms energy: -132.333758 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -268.420242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.420242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.420242 (E_RNA) where: Base-Base interactions energy: -167.111 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.360 local terms energy: -100.949997 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -142.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.026433 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -48.653 Base-Backbone interact. energy: -0.401 local terms energy: -77.304832 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -17.149 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -136.868282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.868282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.868282 (E_RNA) where: Base-Base interactions energy: -61.878 where: short stacking energy: -50.440 Base-Backbone interact. energy: 0.474 local terms energy: -75.463798 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -130.545850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.545850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.545850 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -34.804 Base-Backbone interact. energy: -0.638 local terms energy: -87.443348 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -14.164 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -448.069065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.069065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.069065 (E_RNA) where: Base-Base interactions energy: -296.878 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.000 local terms energy: -151.190234 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -42.183 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: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -442.025223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.025223 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.038 local terms energy: -138.883195 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -40.632 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -410.330319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.330319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.330319 (E_RNA) where: Base-Base interactions energy: -272.555 where: short stacking energy: -126.851 Base-Backbone interact. energy: 0.657 local terms energy: -138.431748 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -34.600 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: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -424.379059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.379059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.379059 (E_RNA) where: Base-Base interactions energy: -284.304 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.747 local terms energy: -139.328666 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -392.820633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.820633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.820633 (E_RNA) where: Base-Base interactions energy: -267.466 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.053 local terms energy: -125.302379 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -33.445 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -381.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886579 (E_RNA) where: Base-Base interactions energy: -260.829 where: short stacking energy: -116.127 Base-Backbone interact. energy: -0.177 local terms energy: -120.880665 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -30.898 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -275.784285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.784285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.784285 (E_RNA) where: Base-Base interactions energy: -158.208 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.219 local terms energy: -117.356751 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -23.036 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -135.480365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.480365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.480365 (E_RNA) where: Base-Base interactions energy: -55.073 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.064 local terms energy: -80.343423 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -6.508 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -148.734758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.734758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.734758 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -60.842 Base-Backbone interact. energy: -1.252 local terms energy: -76.817052 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -117.861134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.861134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.861134 (E_RNA) where: Base-Base interactions energy: -46.959 where: short stacking energy: -41.988 Base-Backbone interact. energy: 1.158 local terms energy: -72.059958 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -469.980162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.980162 (E_RNA) where: Base-Base interactions energy: -313.630 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.168 local terms energy: -156.181596 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -45.387 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -432.680367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.680367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.680367 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.009 local terms energy: -144.985935 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -407.647030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.647030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.647030 (E_RNA) where: Base-Base interactions energy: -272.742 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.013 local terms energy: -134.892147 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -36.702 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -424.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.180026 (E_RNA) where: Base-Base interactions energy: -297.862 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.601 local terms energy: -125.717166 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -416.109677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.109677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.109677 (E_RNA) where: Base-Base interactions energy: -284.082 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.070 local terms energy: -131.957389 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -279.785834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.785834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.785834 (E_RNA) where: Base-Base interactions energy: -178.156 where: short stacking energy: -86.461 Base-Backbone interact. energy: -0.449 local terms energy: -101.181352 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -382.736394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.736394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736394 (E_RNA) where: Base-Base interactions energy: -263.872 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.461 local terms energy: -118.403386 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -151.175857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.175857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.175857 (E_RNA) where: Base-Base interactions energy: -56.192 where: short stacking energy: -46.791 Base-Backbone interact. energy: -0.506 local terms energy: -94.477960 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -4.055 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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -134.936414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.936414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.936414 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -56.750 Base-Backbone interact. energy: -0.333 local terms energy: -76.105377 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -3.869 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: 127 Temperature: 1.350000 Total energy: -129.478913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.478913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.478913 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -42.361 Base-Backbone interact. energy: -0.430 local terms energy: -81.976814 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -451.506297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.506297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.506297 (E_RNA) where: Base-Base interactions energy: -314.209 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.017 local terms energy: -137.280002 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -36.815 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -429.991637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.991637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.991637 (E_RNA) where: Base-Base interactions energy: -283.289 where: short stacking energy: -135.955 Base-Backbone interact. energy: -1.065 local terms energy: -145.637661 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -41.102 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -413.836685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.836685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.836685 (E_RNA) where: Base-Base interactions energy: -277.023 where: short stacking energy: -133.049 Base-Backbone interact. energy: 0.400 local terms energy: -137.212761 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -35.839 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -432.588954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.588954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.588954 (E_RNA) where: Base-Base interactions energy: -288.875 where: short stacking energy: -132.624 Base-Backbone interact. energy: -0.629 local terms energy: -143.084521 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -406.022295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.022295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.022295 (E_RNA) where: Base-Base interactions energy: -278.632 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.434 local terms energy: -126.956106 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.081 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -270.083306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.083306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.083306 (E_RNA) where: Base-Base interactions energy: -151.045 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.944 local terms energy: -118.094929 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -372.740539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.740539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.740539 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -122.965 Base-Backbone interact. energy: -0.026 local terms energy: -119.804175 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -158.570361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.570361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.570361 (E_RNA) where: Base-Base interactions energy: -74.598 where: short stacking energy: -40.045 Base-Backbone interact. energy: 1.787 local terms energy: -85.758974 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -135.186281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.186281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.186281 (E_RNA) where: Base-Base interactions energy: -50.842 where: short stacking energy: -38.779 Base-Backbone interact. energy: -1.695 local terms energy: -82.649438 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -2.900 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -128.715726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.715726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.715726 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.148 local terms energy: -83.815270 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: 2.440 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: 129 Temperature: 0.900000 Total energy: -457.492457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.492457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492457 (E_RNA) where: Base-Base interactions energy: -306.941 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.007 local terms energy: -150.544719 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.381 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -425.943814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.943814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.943814 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -139.635 Base-Backbone interact. energy: 3.776 local terms energy: -135.916251 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.718 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -401.684415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.684415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.684415 (E_RNA) where: Base-Base interactions energy: -276.861 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.153 local terms energy: -124.669830 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -38.679 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -417.419295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.419295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.419295 (E_RNA) where: Base-Base interactions energy: -278.555 where: short stacking energy: -132.795 Base-Backbone interact. energy: 0.249 local terms energy: -139.113250 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.944 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -414.944371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.944371 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.152 local terms energy: -134.938973 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -393.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480399 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.536 local terms energy: -129.908270 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -274.818689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.818689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.818689 (E_RNA) where: Base-Base interactions energy: -175.440 where: short stacking energy: -71.265 Base-Backbone interact. energy: 0.465 local terms energy: -99.843673 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -14.383 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: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -142.826217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.826217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.826217 (E_RNA) where: Base-Base interactions energy: -53.589 where: short stacking energy: -52.587 Base-Backbone interact. energy: 1.474 local terms energy: -90.711040 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -4.006 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -169.384877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.384877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.384877 (E_RNA) where: Base-Base interactions energy: -87.364 where: short stacking energy: -46.744 Base-Backbone interact. energy: -0.882 local terms energy: -81.139060 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -5.737 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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -142.452909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.452909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.452909 (E_RNA) where: Base-Base interactions energy: -55.012 where: short stacking energy: -54.227 Base-Backbone interact. energy: -0.221 local terms energy: -87.219797 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -452.469553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.469553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.469553 (E_RNA) where: Base-Base interactions energy: -316.055 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.060 local terms energy: -136.354835 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -41.316 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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -428.349593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.349593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.349593 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -137.264 Base-Backbone interact. energy: 0.824 local terms energy: -137.263430 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -417.165301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.165301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.165301 (E_RNA) where: Base-Base interactions energy: -275.110 where: short stacking energy: -133.442 Base-Backbone interact. energy: 0.176 local terms energy: -142.231899 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -397.876095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.876095 (E_RNA) where: Base-Base interactions energy: -269.509 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.008 local terms energy: -128.359691 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -422.070927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.070927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.070927 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -124.513 Base-Backbone interact. energy: 0.865 local terms energy: -122.167212 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -394.238632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.238632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.238632 (E_RNA) where: Base-Base interactions energy: -267.063 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.015 local terms energy: -127.160892 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -18.156 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -275.593300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.593300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.593300 (E_RNA) where: Base-Base interactions energy: -168.922 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.380 local terms energy: -106.291579 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -22.157 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -135.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.641685 (E_RNA) where: Base-Base interactions energy: -57.299 where: short stacking energy: -57.372 Base-Backbone interact. energy: -0.326 local terms energy: -78.017039 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -10.316 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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -131.972122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.972122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.972122 (E_RNA) where: Base-Base interactions energy: -42.065 where: short stacking energy: -38.364 Base-Backbone interact. energy: -0.510 local terms energy: -89.397799 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -20.311 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -137.658823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.658823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.658823 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -59.136 Base-Backbone interact. energy: 0.037 local terms energy: -73.962286 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -8.027 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: 131 Temperature: 0.900000 Total energy: -445.875899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.875899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.875899 (E_RNA) where: Base-Base interactions energy: -303.995 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.027 local terms energy: -141.853492 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -425.732187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.732187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.732187 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.022 local terms energy: -140.181283 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -429.311841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.311841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.311841 (E_RNA) where: Base-Base interactions energy: -291.435 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.141 local terms energy: -137.735937 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -428.650942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.650942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.650942 (E_RNA) where: Base-Base interactions energy: -296.011 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.437 local terms energy: -132.203079 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -39.840 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -388.490371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.490371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490371 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -125.383 Base-Backbone interact. energy: 1.160 local terms energy: -123.675574 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -380.548012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.548012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.548012 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.390 local terms energy: -120.479664 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -30.194 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -264.652815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.652815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.652815 (E_RNA) where: Base-Base interactions energy: -181.305 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.258 local terms energy: -83.090198 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -150.365831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.365831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.365831 (E_RNA) where: Base-Base interactions energy: -55.356 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.664 local terms energy: -94.344985 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -157.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.915529 (E_RNA) where: Base-Base interactions energy: -72.819 where: short stacking energy: -40.832 Base-Backbone interact. energy: 0.938 local terms energy: -86.034733 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -117.716996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.716996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.716996 (E_RNA) where: Base-Base interactions energy: -53.403 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.272 local terms energy: -64.042023 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: 7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -458.774330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.774330 (E_RNA) where: Base-Base interactions energy: -314.186 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.672 local terms energy: -143.916264 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -424.946889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.946889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.946889 (E_RNA) where: Base-Base interactions energy: -281.372 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.754 local terms energy: -142.820113 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -438.127548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.127548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.127548 (E_RNA) where: Base-Base interactions energy: -297.787 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.121 local terms energy: -140.219128 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -424.823351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.823351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.823351 (E_RNA) where: Base-Base interactions energy: -285.118 where: short stacking energy: -124.831 Base-Backbone interact. energy: -0.005 local terms energy: -139.700696 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -408.794072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.794072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794072 (E_RNA) where: Base-Base interactions energy: -274.317 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.190 local terms energy: -134.287746 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -381.607442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.607442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.607442 (E_RNA) where: Base-Base interactions energy: -260.081 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.222 local terms energy: -121.304641 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -33.942 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -269.405178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.405178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.405178 (E_RNA) where: Base-Base interactions energy: -172.929 where: short stacking energy: -74.698 Base-Backbone interact. energy: 2.588 local terms energy: -99.063879 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -140.972231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.972231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.972231 (E_RNA) where: Base-Base interactions energy: -57.789 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.561 local terms energy: -82.622681 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -20.390 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -141.691770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.691770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.691770 (E_RNA) where: Base-Base interactions energy: -60.382 where: short stacking energy: -30.234 Base-Backbone interact. energy: -1.417 local terms energy: -79.892952 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -130.372537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.372537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.372537 (E_RNA) where: Base-Base interactions energy: -59.512 where: short stacking energy: -51.830 Base-Backbone interact. energy: 0.310 local terms energy: -71.170106 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -455.787638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.787638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.787638 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.052 local terms energy: -142.408181 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -43.240 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -448.870754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.870754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.870754 (E_RNA) where: Base-Base interactions energy: -311.613 where: short stacking energy: -143.744 Base-Backbone interact. energy: 0.211 local terms energy: -137.468642 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -422.076170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.076170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.076170 (E_RNA) where: Base-Base interactions energy: -281.002 where: short stacking energy: -131.687 Base-Backbone interact. energy: -0.127 local terms energy: -140.947258 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.303 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: 133 Temperature: 1.050000 Total energy: -390.232240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.232240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.232240 (E_RNA) where: Base-Base interactions energy: -265.459 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.144 local terms energy: -124.629775 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.274 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -415.870076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.870076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.870076 (E_RNA) where: Base-Base interactions energy: -286.821 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.006 local terms energy: -129.042895 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -34.373 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -395.571378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.571378 (E_RNA) where: Base-Base interactions energy: -267.647 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.440 local terms energy: -127.484224 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -303.776447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.776447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.776447 (E_RNA) where: Base-Base interactions energy: -180.217 where: short stacking energy: -104.087 Base-Backbone interact. energy: -0.499 local terms energy: -123.060086 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -128.911499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.911499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.911499 (E_RNA) where: Base-Base interactions energy: -49.591 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.435 local terms energy: -78.886387 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -0.601 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -128.771228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.771228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.771228 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.332 local terms energy: -79.127725 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: 9.108 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -137.396636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.396636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.396636 (E_RNA) where: Base-Base interactions energy: -44.425 where: short stacking energy: -31.101 Base-Backbone interact. energy: 0.162 local terms energy: -93.133982 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -445.351841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.351841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.351841 (E_RNA) where: Base-Base interactions energy: -304.845 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.204 local terms energy: -140.302719 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.997 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -437.493182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.493182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.493182 (E_RNA) where: Base-Base interactions energy: -303.160 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.072 local terms energy: -134.260669 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -427.782994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.782994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.782994 (E_RNA) where: Base-Base interactions energy: -303.083 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.731 local terms energy: -123.969583 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -34.076 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -411.114416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.114416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.114416 (E_RNA) where: Base-Base interactions energy: -280.753 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.206 local terms energy: -130.155776 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -414.408037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.408037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.408037 (E_RNA) where: Base-Base interactions energy: -282.595 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.014 local terms energy: -131.798309 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -41.583 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -390.908399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.908399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908399 (E_RNA) where: Base-Base interactions energy: -259.207 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.053 local terms energy: -131.648875 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -273.123430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.123430 (E_RNA) where: Base-Base interactions energy: -170.869 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.789 local terms energy: -101.465613 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -166.812884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.812884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.812884 (E_RNA) where: Base-Base interactions energy: -74.892 where: short stacking energy: -57.514 Base-Backbone interact. energy: 0.162 local terms energy: -92.082925 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -140.657109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.657109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.657109 (E_RNA) where: Base-Base interactions energy: -52.919 where: short stacking energy: -41.591 Base-Backbone interact. energy: 1.312 local terms energy: -89.050116 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -2.589 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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -118.823355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.823355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.823355 (E_RNA) where: Base-Base interactions energy: -29.051 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.647 local terms energy: -89.125038 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -456.411894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.411894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.411894 (E_RNA) where: Base-Base interactions energy: -303.332 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.024 local terms energy: -153.056245 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -443.438181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.438181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.438181 (E_RNA) where: Base-Base interactions energy: -298.228 where: short stacking energy: -142.033 Base-Backbone interact. energy: 0.083 local terms energy: -145.293011 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.290 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -434.088612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.088612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.088612 (E_RNA) where: Base-Base interactions energy: -291.318 where: short stacking energy: -132.475 Base-Backbone interact. energy: -0.228 local terms energy: -142.543252 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -45.331 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -420.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.709749 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -131.332 Base-Backbone interact. energy: -0.027 local terms energy: -129.251035 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -40.604 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: 135 Temperature: 1.100000 Total energy: -398.896255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.896255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.896255 (E_RNA) where: Base-Base interactions energy: -279.633 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.120 local terms energy: -119.142857 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -382.071105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.071105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.071105 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.204 local terms energy: -118.362110 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -271.033211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.033211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.033211 (E_RNA) where: Base-Base interactions energy: -170.053 where: short stacking energy: -81.888 Base-Backbone interact. energy: -0.949 local terms energy: -100.031031 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -148.186653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.186653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.186653 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.290 local terms energy: -94.200578 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -7.415 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -138.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.511500 (E_RNA) where: Base-Base interactions energy: -46.692 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.336 local terms energy: -91.482625 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -126.059301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.059301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.059301 (E_RNA) where: Base-Base interactions energy: -51.668 where: short stacking energy: -46.957 Base-Backbone interact. energy: -0.744 local terms energy: -73.646913 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 3.380 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -443.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.354218 (E_RNA) where: Base-Base interactions energy: -306.682 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.609 local terms energy: -136.063198 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -450.326264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.326264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326264 (E_RNA) where: Base-Base interactions energy: -318.645 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.156 local terms energy: -131.524889 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -34.712 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -431.074766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.074766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.074766 (E_RNA) where: Base-Base interactions energy: -294.311 where: short stacking energy: -123.435 Base-Backbone interact. energy: -0.450 local terms energy: -136.313364 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -41.560 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -417.460763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.460763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.460763 (E_RNA) where: Base-Base interactions energy: -283.377 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.049 local terms energy: -134.034877 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.385 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -410.840850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.840850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.840850 (E_RNA) where: Base-Base interactions energy: -279.745 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.116 local terms energy: -130.979898 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -386.238399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.238399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238399 (E_RNA) where: Base-Base interactions energy: -257.821 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.175 local terms energy: -128.242199 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -31.801 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -272.389711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.389711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.389711 (E_RNA) where: Base-Base interactions energy: -162.334 where: short stacking energy: -81.884 Base-Backbone interact. energy: -0.098 local terms energy: -109.957653 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -137.154828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.154828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.154828 (E_RNA) where: Base-Base interactions energy: -59.947 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.384 local terms energy: -76.824515 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -146.046704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.046704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.046704 (E_RNA) where: Base-Base interactions energy: -62.761 where: short stacking energy: -50.129 Base-Backbone interact. energy: -1.001 local terms energy: -82.285056 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -126.658646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.658646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.658646 (E_RNA) where: Base-Base interactions energy: -38.828 where: short stacking energy: -37.227 Base-Backbone interact. energy: -0.473 local terms energy: -87.358248 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -2.362 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: 137 Temperature: 0.900000 Total energy: -457.892831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.892831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.892831 (E_RNA) where: Base-Base interactions energy: -319.522 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.941 local terms energy: -137.429132 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -440.043893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.043893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.043893 (E_RNA) where: Base-Base interactions energy: -295.292 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.389 local terms energy: -144.363407 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -38.263 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -429.552381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.552381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.552381 (E_RNA) where: Base-Base interactions energy: -314.486 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.280 local terms energy: -114.786729 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -416.700134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.700134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.700134 (E_RNA) where: Base-Base interactions energy: -281.898 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.288 local terms energy: -134.514317 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -414.106629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.106629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.106629 (E_RNA) where: Base-Base interactions energy: -280.893 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.004 local terms energy: -133.209378 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.301 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -376.680065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.680065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.680065 (E_RNA) where: Base-Base interactions energy: -255.856 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.269 local terms energy: -120.555422 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.315 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -263.542579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.542579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.542579 (E_RNA) where: Base-Base interactions energy: -155.704 where: short stacking energy: -79.797 Base-Backbone interact. energy: 0.160 local terms energy: -107.998127 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -17.208 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -164.545399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.545399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.545399 (E_RNA) where: Base-Base interactions energy: -68.395 where: short stacking energy: -68.395 Base-Backbone interact. energy: 0.042 local terms energy: -96.191492 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -128.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.760057 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.336 local terms energy: -91.304029 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -2.585 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -127.010047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.010047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.010047 (E_RNA) where: Base-Base interactions energy: -35.653 where: short stacking energy: -31.240 Base-Backbone interact. energy: 0.280 local terms energy: -91.636891 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: 0.325 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: 138 Temperature: 0.900000 Total energy: -460.007607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.007607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.007607 (E_RNA) where: Base-Base interactions energy: -325.552 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.268 local terms energy: -134.187905 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -35.163 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -431.289997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.289997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289997 (E_RNA) where: Base-Base interactions energy: -292.936 where: short stacking energy: -128.967 Base-Backbone interact. energy: 0.087 local terms energy: -138.440687 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -34.005 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -446.066313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.066313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.066313 (E_RNA) where: Base-Base interactions energy: -297.629 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.495 local terms energy: -147.942327 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -416.818460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.818460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.818460 (E_RNA) where: Base-Base interactions energy: -278.088 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.047 local terms energy: -138.683566 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.484 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -416.000707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.000707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.000707 (E_RNA) where: Base-Base interactions energy: -281.514 where: short stacking energy: -135.133 Base-Backbone interact. energy: 0.050 local terms energy: -134.536604 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -381.185201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.185201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.185201 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.182 local terms energy: -124.309461 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -32.782 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -271.912824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.912824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.912824 (E_RNA) where: Base-Base interactions energy: -166.995 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.602 local terms energy: -104.315918 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -18.335 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -146.454746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.454746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.454746 (E_RNA) where: Base-Base interactions energy: -69.125 where: short stacking energy: -47.524 Base-Backbone interact. energy: -0.368 local terms energy: -76.962048 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -129.338185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.338185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.338185 (E_RNA) where: Base-Base interactions energy: -49.426 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.946 local terms energy: -78.965573 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -125.729966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.729966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.729966 (E_RNA) where: Base-Base interactions energy: -48.892 where: short stacking energy: -48.892 Base-Backbone interact. energy: -0.671 local terms energy: -76.166324 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -5.902 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -458.663241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.663241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.663241 (E_RNA) where: Base-Base interactions energy: -322.490 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.435 local terms energy: -135.737949 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -459.087416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.087416 (E_RNA) where: Base-Base interactions energy: -321.276 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.166 local terms energy: -137.645862 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -402.724897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.724897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.724897 (E_RNA) where: Base-Base interactions energy: -273.204 where: short stacking energy: -116.823 Base-Backbone interact. energy: 2.943 local terms energy: -132.464066 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -412.182611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.182611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.182611 (E_RNA) where: Base-Base interactions energy: -289.891 where: short stacking energy: -135.666 Base-Backbone interact. energy: -0.182 local terms energy: -122.110038 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -393.265419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.265419 (E_RNA) where: Base-Base interactions energy: -259.483 where: short stacking energy: -107.626 Base-Backbone interact. energy: -0.474 local terms energy: -133.308079 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -30.917 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -386.542817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.542817 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.005 local terms energy: -128.954608 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -276.464893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.464893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.464893 (E_RNA) where: Base-Base interactions energy: -164.187 where: short stacking energy: -86.559 Base-Backbone interact. energy: -0.197 local terms energy: -112.081092 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -128.234294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.234294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.234294 (E_RNA) where: Base-Base interactions energy: -50.663 where: short stacking energy: -46.783 Base-Backbone interact. energy: -0.445 local terms energy: -77.126567 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -136.197201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.197201 (E_RNA) where: Base-Base interactions energy: -40.838 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.327 local terms energy: -95.032202 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -5.201 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: 139 Temperature: 1.350000 Total energy: -144.529324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.529324 (E_RNA) where: Base-Base interactions energy: -67.669 where: short stacking energy: -47.282 Base-Backbone interact. energy: -1.512 local terms energy: -75.348137 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -1.944 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -463.418032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.418032 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.061 local terms energy: -144.614039 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -40.590 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: 140 Temperature: 0.950000 Total energy: -450.080552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.080552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080552 (E_RNA) where: Base-Base interactions energy: -317.569 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.524 local terms energy: -131.987074 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -435.673878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.673878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.673878 (E_RNA) where: Base-Base interactions energy: -296.572 where: short stacking energy: -142.739 Base-Backbone interact. energy: 0.144 local terms energy: -139.245936 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -42.416 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -396.102444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.102444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.102444 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.211 local terms energy: -127.527665 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -401.462011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.462011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.462011 (E_RNA) where: Base-Base interactions energy: -271.413 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.002 local terms energy: -130.046761 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -37.500 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -371.276325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.276325 (E_RNA) where: Base-Base interactions energy: -251.827 where: short stacking energy: -115.657 Base-Backbone interact. energy: 0.259 local terms energy: -119.708424 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -268.601303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.601303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601303 (E_RNA) where: Base-Base interactions energy: -152.897 where: short stacking energy: -72.672 Base-Backbone interact. energy: -0.205 local terms energy: -115.498513 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -148.742601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.742601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.742601 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -51.706 Base-Backbone interact. energy: -0.545 local terms energy: -89.616362 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -18.485 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -125.699673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.699673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.699673 (E_RNA) where: Base-Base interactions energy: -57.930 where: short stacking energy: -43.019 Base-Backbone interact. energy: -0.608 local terms energy: -67.161455 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -0.846 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: 140 Temperature: 1.350000 Total energy: -132.912908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.912908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.912908 (E_RNA) where: Base-Base interactions energy: -53.378 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.288 local terms energy: -79.247139 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -444.854367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.854367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.854367 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.689 local terms energy: -131.684786 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -454.483208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.483208 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.444 local terms energy: -145.253416 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -430.557892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.557892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.557892 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -128.823 Base-Backbone interact. energy: 2.255 local terms energy: -134.740234 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -39.965 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -396.763784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.763784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.763784 (E_RNA) where: Base-Base interactions energy: -257.451 where: short stacking energy: -125.099 Base-Backbone interact. energy: -1.539 local terms energy: -137.773722 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -386.144138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.144138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.144138 (E_RNA) where: Base-Base interactions energy: -260.164 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.754 local terms energy: -125.226840 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -386.586509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.586509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.586509 (E_RNA) where: Base-Base interactions energy: -265.542 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.155 local terms energy: -120.889276 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -33.771 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -302.853421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.853421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.853421 (E_RNA) where: Base-Base interactions energy: -184.900 where: short stacking energy: -95.028 Base-Backbone interact. energy: -1.471 local terms energy: -116.483014 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.025 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -158.428056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.428056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.428056 (E_RNA) where: Base-Base interactions energy: -69.175 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.169 local terms energy: -89.083243 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -130.054456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.054456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.054456 (E_RNA) where: Base-Base interactions energy: -50.504 where: short stacking energy: -47.625 Base-Backbone interact. energy: -0.429 local terms energy: -79.121610 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: 3.454 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -134.958183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.958183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.958183 (E_RNA) where: Base-Base interactions energy: -51.706 where: short stacking energy: -47.580 Base-Backbone interact. energy: -0.628 local terms energy: -82.623999 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -16.680 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: 142 Temperature: 0.900000 Total energy: -456.324526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.324526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.324526 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -138.151 Base-Backbone interact. energy: 1.103 local terms energy: -150.193167 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -452.255348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.255348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.255348 (E_RNA) where: Base-Base interactions energy: -303.749 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.034 local terms energy: -148.472855 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -426.607777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.607777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.607777 (E_RNA) where: Base-Base interactions energy: -288.801 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.007 local terms energy: -137.798859 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -398.732134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.732134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.732134 (E_RNA) where: Base-Base interactions energy: -270.472 where: short stacking energy: -116.947 Base-Backbone interact. energy: 1.209 local terms energy: -129.469537 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -36.210 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -411.992363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.992363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.992363 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.372 local terms energy: -139.279884 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -388.867439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.867439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.867439 (E_RNA) where: Base-Base interactions energy: -259.496 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.903 local terms energy: -128.467807 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -290.578968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.578968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.578968 (E_RNA) where: Base-Base interactions energy: -181.541 where: short stacking energy: -87.960 Base-Backbone interact. energy: -1.262 local terms energy: -107.775398 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -142.011091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.011091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.011091 (E_RNA) where: Base-Base interactions energy: -65.098 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.200 local terms energy: -76.712923 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -8.190 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -145.636426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.636426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.636426 (E_RNA) where: Base-Base interactions energy: -71.985 where: short stacking energy: -47.428 Base-Backbone interact. energy: 1.490 local terms energy: -75.140816 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -4.515 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -139.064278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.064278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.064278 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -34.393 Base-Backbone interact. energy: 3.356 local terms energy: -95.882969 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -450.228990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.228990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.228990 (E_RNA) where: Base-Base interactions energy: -298.919 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.695 local terms energy: -150.615522 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -437.411997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.411997 (E_RNA) where: Base-Base interactions energy: -296.906 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.007 local terms energy: -140.499571 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -439.145763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.145763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.145763 (E_RNA) where: Base-Base interactions energy: -294.974 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.640 local terms energy: -143.531679 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -39.672 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -400.226441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.226441 (E_RNA) where: Base-Base interactions energy: -261.613 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.174 local terms energy: -138.439451 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -33.275 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: 143 Temperature: 1.100000 Total energy: -390.239373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239373 (E_RNA) where: Base-Base interactions energy: -266.339 where: short stacking energy: -124.857 Base-Backbone interact. energy: 1.107 local terms energy: -125.007704 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -396.825596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.825596 (E_RNA) where: Base-Base interactions energy: -264.959 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.156 local terms energy: -131.711256 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -305.119026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.119026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.119026 (E_RNA) where: Base-Base interactions energy: -194.891 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.099 local terms energy: -110.129353 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -149.128755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.128755 (E_RNA) where: Base-Base interactions energy: -58.596 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.267 local terms energy: -90.265214 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -4.935 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -145.231229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.231229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.231229 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -35.665 Base-Backbone interact. energy: -0.180 local terms energy: -94.900085 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -4.260 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -138.119594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.119594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.119594 (E_RNA) where: Base-Base interactions energy: -57.835 where: short stacking energy: -53.383 Base-Backbone interact. energy: -0.203 local terms energy: -80.081368 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -450.041965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.041965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.041965 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.008 local terms energy: -145.745563 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.011 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -428.942106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.942106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.942106 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.031 local terms energy: -134.443673 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -38.351 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -444.330250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.330250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.330250 (E_RNA) where: Base-Base interactions energy: -296.440 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.135 local terms energy: -147.755149 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -44.625 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: 144 Temperature: 1.050000 Total energy: -416.550652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.550652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.550652 (E_RNA) where: Base-Base interactions energy: -273.905 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.098 local terms energy: -142.547628 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -406.055776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.055776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.055776 (E_RNA) where: Base-Base interactions energy: -268.746 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.613 local terms energy: -136.697405 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -389.677572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.677572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.677572 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.116 local terms energy: -128.941329 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -34.528 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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -277.265098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.265098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.265098 (E_RNA) where: Base-Base interactions energy: -170.485 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.136 local terms energy: -106.644262 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -21.676 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -142.240802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.240802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.240802 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -34.434 Base-Backbone interact. energy: -0.297 local terms energy: -89.063996 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -132.607878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.607878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.607878 (E_RNA) where: Base-Base interactions energy: -64.691 where: short stacking energy: -42.921 Base-Backbone interact. energy: -0.138 local terms energy: -67.779620 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -127.531717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.531717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.531717 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.065 local terms energy: -89.382705 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -437.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.778924 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -129.150 Base-Backbone interact. energy: 0.145 local terms energy: -135.865243 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -38.379 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -447.923112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.923112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.923112 (E_RNA) where: Base-Base interactions energy: -313.866 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.085 local terms energy: -133.972201 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -434.325634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.325634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.325634 (E_RNA) where: Base-Base interactions energy: -295.306 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.222 local terms energy: -138.797744 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -411.238254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.238254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.238254 (E_RNA) where: Base-Base interactions energy: -273.113 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.575 local terms energy: -137.550264 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -403.915047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.915047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.915047 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.004 local terms energy: -130.077798 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -379.201930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.201930 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.079 local terms energy: -121.175018 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -275.088337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.088337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.088337 (E_RNA) where: Base-Base interactions energy: -174.182 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.135 local terms energy: -100.771217 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -160.127937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.127937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.127937 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -52.936 Base-Backbone interact. energy: 1.382 local terms energy: -90.744918 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -8.266 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -133.232241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.232241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.232241 (E_RNA) where: Base-Base interactions energy: -53.660 where: short stacking energy: -49.678 Base-Backbone interact. energy: 0.478 local terms energy: -80.050425 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -122.482787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.482787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.482787 (E_RNA) where: Base-Base interactions energy: -48.221 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.287 local terms energy: -73.974409 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -455.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.810460 (E_RNA) where: Base-Base interactions energy: -305.171 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.886 local terms energy: -149.753310 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -442.789627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.789627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.789627 (E_RNA) where: Base-Base interactions energy: -300.655 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.139 local terms energy: -141.995779 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -36.630 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -424.448052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.448052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.448052 (E_RNA) where: Base-Base interactions energy: -294.140 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.195 local terms energy: -130.113064 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -413.244416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.244416 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.011 local terms energy: -139.540830 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -379.067334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.067334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067334 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.436 local terms energy: -136.801184 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -379.289824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.289824 (E_RNA) where: Base-Base interactions energy: -251.086 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.593 local terms energy: -127.610878 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -278.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.273916 (E_RNA) where: Base-Base interactions energy: -159.140 where: short stacking energy: -85.776 Base-Backbone interact. energy: 0.790 local terms energy: -119.924110 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -24.110 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: 146 Temperature: 1.250000 Total energy: -146.116456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.116456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.116456 (E_RNA) where: Base-Base interactions energy: -57.475 where: short stacking energy: -36.047 Base-Backbone interact. energy: 0.127 local terms energy: -88.768115 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -5.249 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -128.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.023277 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -41.108 Base-Backbone interact. energy: 0.148 local terms energy: -78.017088 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -3.117 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -124.903355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.903355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.903355 (E_RNA) where: Base-Base interactions energy: -55.398 where: short stacking energy: -55.289 Base-Backbone interact. energy: 1.179 local terms energy: -70.684660 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -452.083348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.083348 (E_RNA) where: Base-Base interactions energy: -311.550 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.565 local terms energy: -139.968370 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -12.951 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -436.597319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.597319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.597319 (E_RNA) where: Base-Base interactions energy: -302.028 where: short stacking energy: -135.579 Base-Backbone interact. energy: 0.953 local terms energy: -135.522424 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -424.291719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.291719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.291719 (E_RNA) where: Base-Base interactions energy: -277.306 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.614 local terms energy: -146.371677 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -37.523 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -401.124040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.124040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.124040 (E_RNA) where: Base-Base interactions energy: -268.010 where: short stacking energy: -121.182 Base-Backbone interact. energy: 2.746 local terms energy: -135.859881 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -394.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.901836 (E_RNA) where: Base-Base interactions energy: -278.375 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.105 local terms energy: -116.422398 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -386.968813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968813 (E_RNA) where: Base-Base interactions energy: -259.253 where: short stacking energy: -126.533 Base-Backbone interact. energy: -0.543 local terms energy: -127.172867 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -280.339234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.339234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339234 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.381 local terms energy: -108.628040 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -162.296491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.296491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.296491 (E_RNA) where: Base-Base interactions energy: -70.037 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.311 local terms energy: -91.948352 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -117.216400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.216400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.216400 (E_RNA) where: Base-Base interactions energy: -41.553 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.526 local terms energy: -75.137738 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: 4.212 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -155.549365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.549365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.549365 (E_RNA) where: Base-Base interactions energy: -68.435 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.993 local terms energy: -86.121283 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -449.733084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.733084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.733084 (E_RNA) where: Base-Base interactions energy: -302.660 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.358 local terms energy: -146.715461 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -41.947 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -444.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.081998 (E_RNA) where: Base-Base interactions energy: -299.028 where: short stacking energy: -132.487 Base-Backbone interact. energy: -1.308 local terms energy: -143.746072 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -43.907 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -429.455893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.455893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.455893 (E_RNA) where: Base-Base interactions energy: -290.213 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.003 local terms energy: -139.240167 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -40.743 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: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -405.209348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.209348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.209348 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.760 local terms energy: -129.773193 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -388.423009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.423009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.423009 (E_RNA) where: Base-Base interactions energy: -250.876 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.633 local terms energy: -136.913858 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -400.888249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.888249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.888249 (E_RNA) where: Base-Base interactions energy: -272.049 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.151 local terms energy: -128.688123 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -292.358180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.358180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.358180 (E_RNA) where: Base-Base interactions energy: -181.437 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.816 local terms energy: -110.105253 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -28.848 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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -132.041236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.041236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.041236 (E_RNA) where: Base-Base interactions energy: -46.880 where: short stacking energy: -46.838 Base-Backbone interact. energy: -0.326 local terms energy: -84.835763 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -150.372397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.372397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.372397 (E_RNA) where: Base-Base interactions energy: -71.765 where: short stacking energy: -48.842 Base-Backbone interact. energy: -0.318 local terms energy: -78.289566 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -183.392756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.392756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.392756 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -50.161 Base-Backbone interact. energy: 0.614 local terms energy: -81.578851 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -6.184 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -446.405593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.405593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.405593 (E_RNA) where: Base-Base interactions energy: -302.123 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.092 local terms energy: -144.190407 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -441.474028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.474028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.474028 (E_RNA) where: Base-Base interactions energy: -296.629 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.002 local terms energy: -144.843178 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.258 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -444.111998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.111998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.111998 (E_RNA) where: Base-Base interactions energy: -308.004 where: short stacking energy: -121.870 Base-Backbone interact. energy: -2.043 local terms energy: -134.064968 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -396.391489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.391489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.391489 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -121.526 Base-Backbone interact. energy: -2.187 local terms energy: -133.679880 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -396.249574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.249574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.249574 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.206 local terms energy: -120.050729 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.839 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -383.397508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.397508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.397508 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -123.361 Base-Backbone interact. energy: 1.666 local terms energy: -120.116982 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -268.374856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.374856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.374856 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -88.902 Base-Backbone interact. energy: -0.194 local terms energy: -111.187787 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -161.660039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.660039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.660039 (E_RNA) where: Base-Base interactions energy: -78.444 where: short stacking energy: -57.162 Base-Backbone interact. energy: -0.024 local terms energy: -83.191714 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -124.980948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.980948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.980948 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -38.320 Base-Backbone interact. energy: -0.495 local terms energy: -84.601766 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -185.046314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.046314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.046314 (E_RNA) where: Base-Base interactions energy: -96.842 where: short stacking energy: -47.898 Base-Backbone interact. energy: -0.031 local terms energy: -88.174105 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -449.059015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.059015 (E_RNA) where: Base-Base interactions energy: -308.384 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.004 local terms energy: -140.671612 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.447 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: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -446.069666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069666 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.275 local terms energy: -141.367749 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.050 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -437.389346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.389346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.389346 (E_RNA) where: Base-Base interactions energy: -309.864 where: short stacking energy: -130.652 Base-Backbone interact. energy: -0.204 local terms energy: -127.321037 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -392.911678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.911678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.911678 (E_RNA) where: Base-Base interactions energy: -265.967 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.063 local terms energy: -126.881689 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -403.365328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.365328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.365328 (E_RNA) where: Base-Base interactions energy: -276.400 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.033 local terms energy: -126.931719 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -399.573527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.573527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.573527 (E_RNA) where: Base-Base interactions energy: -269.935 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.277 local terms energy: -129.361597 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -14.987 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -277.174139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.174139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.174139 (E_RNA) where: Base-Base interactions energy: -172.606 where: short stacking energy: -93.768 Base-Backbone interact. energy: -2.001 local terms energy: -102.566918 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -18.260 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -158.456404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.456404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.456404 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -63.508 Base-Backbone interact. energy: -0.269 local terms energy: -89.077850 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -15.050 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -140.318520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.318520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.318520 (E_RNA) where: Base-Base interactions energy: -67.803 where: short stacking energy: -58.689 Base-Backbone interact. energy: -0.522 local terms energy: -71.993973 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: 1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -111.668239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.668239 (E_RNA) where: Base-Base interactions energy: -41.579 where: short stacking energy: -30.573 Base-Backbone interact. energy: 0.959 local terms energy: -71.048932 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.767 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: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -441.498164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.498164 (E_RNA) where: Base-Base interactions energy: -296.484 where: short stacking energy: -135.613 Base-Backbone interact. energy: -2.049 local terms energy: -142.964944 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.451 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -428.237358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.237358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.237358 (E_RNA) where: Base-Base interactions energy: -293.033 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.014 local terms energy: -135.190120 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -41.957 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -439.363896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.363896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.363896 (E_RNA) where: Base-Base interactions energy: -295.913 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.751 local terms energy: -142.700415 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -37.983 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -405.831784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.831784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.831784 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.659 local terms energy: -136.512631 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -380.922054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.922054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.922054 (E_RNA) where: Base-Base interactions energy: -253.295 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.231 local terms energy: -127.395886 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -274.613964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.613964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.613964 (E_RNA) where: Base-Base interactions energy: -166.659 where: short stacking energy: -85.424 Base-Backbone interact. energy: -0.312 local terms energy: -107.642684 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -368.653328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.653328 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.420 local terms energy: -116.332813 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -156.415762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.415762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.415762 (E_RNA) where: Base-Base interactions energy: -79.953 where: short stacking energy: -54.990 Base-Backbone interact. energy: -1.259 local terms energy: -75.203703 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -125.007438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.007438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.007438 (E_RNA) where: Base-Base interactions energy: -52.002 where: short stacking energy: -38.741 Base-Backbone interact. energy: -0.240 local terms energy: -72.765123 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -113.398381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.398381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398381 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -39.598 Base-Backbone interact. energy: -0.341 local terms energy: -68.590120 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -444.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.253125 (E_RNA) where: Base-Base interactions energy: -300.986 where: short stacking energy: -135.529 Base-Backbone interact. energy: -0.130 local terms energy: -143.138089 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -451.726771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.726771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.726771 (E_RNA) where: Base-Base interactions energy: -303.396 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.603 local terms energy: -147.728201 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.161 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -413.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.685291 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.176 local terms energy: -138.615877 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -408.466781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.466781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.466781 (E_RNA) where: Base-Base interactions energy: -284.047 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.178 local terms energy: -124.241704 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -32.656 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -385.829653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.829653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.829653 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.283 local terms energy: -125.537759 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -304.783816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.783816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.783816 (E_RNA) where: Base-Base interactions energy: -195.888 where: short stacking energy: -99.371 Base-Backbone interact. energy: 0.990 local terms energy: -109.885186 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -375.354342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.354342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.354342 (E_RNA) where: Base-Base interactions energy: -243.211 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.369 local terms energy: -131.774205 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -159.822850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.822850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.822850 (E_RNA) where: Base-Base interactions energy: -60.203 where: short stacking energy: -50.595 Base-Backbone interact. energy: -0.187 local terms energy: -99.432106 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -19.942 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -144.111512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.111512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.111512 (E_RNA) where: Base-Base interactions energy: -58.666 where: short stacking energy: -58.631 Base-Backbone interact. energy: -0.209 local terms energy: -85.236621 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -127.306027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.306027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.306027 (E_RNA) where: Base-Base interactions energy: -44.955 where: short stacking energy: -37.336 Base-Backbone interact. energy: -1.285 local terms energy: -81.066333 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -431.307646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.307646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.307646 (E_RNA) where: Base-Base interactions energy: -296.504 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.205 local terms energy: -134.598595 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -443.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.211173 (E_RNA) where: Base-Base interactions energy: -303.162 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.011 local terms energy: -140.038695 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -431.897646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.897646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.897646 (E_RNA) where: Base-Base interactions energy: -282.381 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.660 local terms energy: -148.856166 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -414.679043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.679043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.679043 (E_RNA) where: Base-Base interactions energy: -277.630 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.112 local terms energy: -136.936590 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -37.748 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -389.431268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.431268 (E_RNA) where: Base-Base interactions energy: -261.946 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.651 local terms energy: -126.834965 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -402.640870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.640870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.640870 (E_RNA) where: Base-Base interactions energy: -266.862 where: short stacking energy: -127.993 Base-Backbone interact. energy: 0.708 local terms energy: -136.487368 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -39.344 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -260.676093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.676093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.676093 (E_RNA) where: Base-Base interactions energy: -165.587 where: short stacking energy: -65.668 Base-Backbone interact. energy: -1.017 local terms energy: -94.072531 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -149.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.395431 (E_RNA) where: Base-Base interactions energy: -62.021 where: short stacking energy: -61.061 Base-Backbone interact. energy: -0.115 local terms energy: -87.259529 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -131.274991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.274991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.274991 (E_RNA) where: Base-Base interactions energy: -48.076 where: short stacking energy: -38.156 Base-Backbone interact. energy: 2.019 local terms energy: -85.218019 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -122.686381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.686381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.686381 (E_RNA) where: Base-Base interactions energy: -54.397 where: short stacking energy: -51.105 Base-Backbone interact. energy: -0.596 local terms energy: -67.693739 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -443.770164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.770164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.770164 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -142.459 Base-Backbone interact. energy: 0.834 local terms energy: -142.564075 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.831 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: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -422.048252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.048252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.048252 (E_RNA) where: Base-Base interactions energy: -299.540 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.394 local terms energy: -122.114123 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -410.407639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.407639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.407639 (E_RNA) where: Base-Base interactions energy: -273.035 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.034 local terms energy: -137.338450 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -38.208 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: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -404.357072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.357072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.357072 (E_RNA) where: Base-Base interactions energy: -261.008 where: short stacking energy: -119.344 Base-Backbone interact. energy: -0.010 local terms energy: -143.338341 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -380.304548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.304548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.304548 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.396 local terms energy: -115.889120 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -31.301 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -384.013097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.013097 (E_RNA) where: Base-Base interactions energy: -270.013 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.081 local terms energy: -113.918579 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -262.893365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.893365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.893365 (E_RNA) where: Base-Base interactions energy: -167.397 where: short stacking energy: -68.810 Base-Backbone interact. energy: 0.860 local terms energy: -96.356183 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -139.043002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.043002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.043002 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.084 local terms energy: -87.655480 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -137.021672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.021672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.021672 (E_RNA) where: Base-Base interactions energy: -51.966 where: short stacking energy: -37.975 Base-Backbone interact. energy: -0.337 local terms energy: -84.718213 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -17.403 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -152.970536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.970536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.970536 (E_RNA) where: Base-Base interactions energy: -78.921 where: short stacking energy: -33.542 Base-Backbone interact. energy: -1.470 local terms energy: -72.579364 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: 4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -444.642547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.642547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.642547 (E_RNA) where: Base-Base interactions energy: -302.625 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.062 local terms energy: -141.955488 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -40.684 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: 155 Temperature: 0.950000 Total energy: -420.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.523723 (E_RNA) where: Base-Base interactions energy: -286.820 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.149 local terms energy: -133.554213 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -34.049 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -429.001923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.001923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.001923 (E_RNA) where: Base-Base interactions energy: -305.676 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.090 local terms energy: -123.235423 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -429.178483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.178483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178483 (E_RNA) where: Base-Base interactions energy: -294.723 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.361 local terms energy: -134.093618 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -15.986 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -392.520666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.520666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.520666 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.177 local terms energy: -123.205024 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -390.308073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.308073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.308073 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -132.041 Base-Backbone interact. energy: 0.149 local terms energy: -123.589278 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -262.538870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.538870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.538870 (E_RNA) where: Base-Base interactions energy: -148.409 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.083 local terms energy: -114.046181 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.492 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -135.957193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.957193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.957193 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -44.588 Base-Backbone interact. energy: 0.686 local terms energy: -71.722266 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -1.628 tors. eta vs tors. theta energy: -6.508 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: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -128.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.901665 (E_RNA) where: Base-Base interactions energy: -48.574 where: short stacking energy: -43.088 Base-Backbone interact. energy: 0.618 local terms energy: -80.945050 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -129.458197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.458197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.458197 (E_RNA) where: Base-Base interactions energy: -54.813 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.191 local terms energy: -74.454728 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -8.709 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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -438.924358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.924358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.924358 (E_RNA) where: Base-Base interactions energy: -292.598 where: short stacking energy: -137.658 Base-Backbone interact. energy: 0.902 local terms energy: -147.228455 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -41.724 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -426.937060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.937060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.937060 (E_RNA) where: Base-Base interactions energy: -291.320 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.165 local terms energy: -135.452241 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -418.268569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.268569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.268569 (E_RNA) where: Base-Base interactions energy: -284.201 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.219 local terms energy: -133.848209 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -36.647 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -420.240839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.240839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.240839 (E_RNA) where: Base-Base interactions energy: -292.123 where: short stacking energy: -123.080 Base-Backbone interact. energy: -1.328 local terms energy: -126.790677 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -397.011732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011732 (E_RNA) where: Base-Base interactions energy: -274.194 where: short stacking energy: -123.099 Base-Backbone interact. energy: 0.250 local terms energy: -123.067736 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -33.196 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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -378.162817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.162817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.162817 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -112.878 Base-Backbone interact. energy: 1.559 local terms energy: -122.975785 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -221.573452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.573452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.573452 (E_RNA) where: Base-Base interactions energy: -106.151 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.619 local terms energy: -114.803096 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -146.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.927213 (E_RNA) where: Base-Base interactions energy: -69.021 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.824 local terms energy: -77.082078 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -136.033861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.033861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.033861 (E_RNA) where: Base-Base interactions energy: -56.963 where: short stacking energy: -50.990 Base-Backbone interact. energy: 0.065 local terms energy: -79.135720 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -134.944472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.944472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.944472 (E_RNA) where: Base-Base interactions energy: -58.623 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.560 local terms energy: -75.761462 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -0.792 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -448.193512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.193512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.193512 (E_RNA) where: Base-Base interactions energy: -302.656 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.039 local terms energy: -145.498278 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -42.060 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -437.276542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.276542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.276542 (E_RNA) where: Base-Base interactions energy: -295.605 where: short stacking energy: -130.821 Base-Backbone interact. energy: -1.086 local terms energy: -140.585247 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.947 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -413.178492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.178492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.178492 (E_RNA) where: Base-Base interactions energy: -274.466 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.289 local terms energy: -138.423380 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -33.343 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -415.932015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.932015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.932015 (E_RNA) where: Base-Base interactions energy: -281.508 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.416 local terms energy: -134.007409 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -397.562206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.562206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.562206 (E_RNA) where: Base-Base interactions energy: -258.311 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.069 local terms energy: -139.182541 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -37.059 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -385.509507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.509507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.509507 (E_RNA) where: Base-Base interactions energy: -256.586 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.791 local terms energy: -128.132809 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -34.596 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -239.430641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.430641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.430641 (E_RNA) where: Base-Base interactions energy: -141.193 where: short stacking energy: -75.628 Base-Backbone interact. energy: 0.587 local terms energy: -98.824974 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -173.254875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.254875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.254875 (E_RNA) where: Base-Base interactions energy: -87.264 where: short stacking energy: -55.399 Base-Backbone interact. energy: 1.403 local terms energy: -87.394544 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -5.236 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -131.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.343420 (E_RNA) where: Base-Base interactions energy: -53.056 where: short stacking energy: -53.056 Base-Backbone interact. energy: -0.503 local terms energy: -77.784434 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -11.422 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -121.383166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.383166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.383166 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.347 local terms energy: -80.681424 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -437.256603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.256603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.256603 (E_RNA) where: Base-Base interactions energy: -293.404 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.103 local terms energy: -143.749516 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -38.871 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -440.862454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.862454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.862454 (E_RNA) where: Base-Base interactions energy: -298.506 where: short stacking energy: -130.750 Base-Backbone interact. energy: -1.463 local terms energy: -140.893645 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -421.216628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.216628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.216628 (E_RNA) where: Base-Base interactions energy: -286.274 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.649 local terms energy: -134.293797 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -410.463436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.463436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.463436 (E_RNA) where: Base-Base interactions energy: -274.253 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.583 local terms energy: -135.626630 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -33.915 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -400.937525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.937525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.937525 (E_RNA) where: Base-Base interactions energy: -261.616 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.309 local terms energy: -139.012232 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -368.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.548361 (E_RNA) where: Base-Base interactions energy: -250.220 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.603 local terms energy: -117.726050 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -29.292 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -274.333318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.333318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.333318 (E_RNA) where: Base-Base interactions energy: -162.275 where: short stacking energy: -84.411 Base-Backbone interact. energy: 0.629 local terms energy: -112.687164 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -179.543215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.543215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.543215 (E_RNA) where: Base-Base interactions energy: -100.143 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.962 local terms energy: -78.438676 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -133.668385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.668385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.668385 (E_RNA) where: Base-Base interactions energy: -49.535 where: short stacking energy: -46.058 Base-Backbone interact. energy: 0.196 local terms energy: -84.329440 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -132.060468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.060468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.060468 (E_RNA) where: Base-Base interactions energy: -40.838 where: short stacking energy: -40.244 Base-Backbone interact. energy: 2.203 local terms energy: -93.425902 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -453.070346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.070346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070346 (E_RNA) where: Base-Base interactions energy: -308.812 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.417 local terms energy: -143.841167 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.687 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -444.837439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.837439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.837439 (E_RNA) where: Base-Base interactions energy: -296.096 where: short stacking energy: -143.750 Base-Backbone interact. energy: 0.209 local terms energy: -148.950392 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -429.734214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.734214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.734214 (E_RNA) where: Base-Base interactions energy: -294.519 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.449 local terms energy: -134.765941 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.165 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: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -424.094772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.094772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.094772 (E_RNA) where: Base-Base interactions energy: -294.217 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.116 local terms energy: -129.761582 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.493 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -387.672981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.672981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.672981 (E_RNA) where: Base-Base interactions energy: -272.194 where: short stacking energy: -122.713 Base-Backbone interact. energy: 0.140 local terms energy: -115.619666 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -376.167225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.167225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.167225 (E_RNA) where: Base-Base interactions energy: -248.940 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.107 local terms energy: -127.120007 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -269.297209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.297209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.297209 (E_RNA) where: Base-Base interactions energy: -153.859 where: short stacking energy: -72.519 Base-Backbone interact. energy: -1.632 local terms energy: -113.806685 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -20.692 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -178.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.169489 (E_RNA) where: Base-Base interactions energy: -94.247 where: short stacking energy: -49.182 Base-Backbone interact. energy: 0.178 local terms energy: -84.100572 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -139.323858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.323858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.323858 (E_RNA) where: Base-Base interactions energy: -50.905 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.498 local terms energy: -87.920737 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -6.132 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -135.214350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.214350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.214350 (E_RNA) where: Base-Base interactions energy: -57.362 where: short stacking energy: -40.851 Base-Backbone interact. energy: -0.334 local terms energy: -77.518059 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -4.019 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: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -455.367137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.367137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.367137 (E_RNA) where: Base-Base interactions energy: -304.766 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.833 local terms energy: -149.768065 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -447.874524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.874524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.874524 (E_RNA) where: Base-Base interactions energy: -306.629 where: short stacking energy: -136.724 Base-Backbone interact. energy: 0.462 local terms energy: -141.707938 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -37.276 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -436.369059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.369059 (E_RNA) where: Base-Base interactions energy: -288.861 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.046 local terms energy: -147.462043 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -39.838 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -403.792275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.792275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.792275 (E_RNA) where: Base-Base interactions energy: -270.561 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.155 local terms energy: -133.076047 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.573 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -404.498463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.498463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.498463 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.155 local terms energy: -134.211545 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -35.356 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -384.244636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244636 (E_RNA) where: Base-Base interactions energy: -268.293 where: short stacking energy: -107.833 Base-Backbone interact. energy: -0.330 local terms energy: -115.621810 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -275.090994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.090994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.090994 (E_RNA) where: Base-Base interactions energy: -164.087 where: short stacking energy: -82.812 Base-Backbone interact. energy: -0.253 local terms energy: -110.751332 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -217.181859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.181859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.181859 (E_RNA) where: Base-Base interactions energy: -120.865 where: short stacking energy: -62.139 Base-Backbone interact. energy: 1.497 local terms energy: -97.813451 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -128.478224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.478224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.478224 (E_RNA) where: Base-Base interactions energy: -49.839 where: short stacking energy: -42.766 Base-Backbone interact. energy: 5.034 local terms energy: -83.673453 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: 4.360 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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -120.902912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.902912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.902912 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.455 local terms energy: -75.457756 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -447.118634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.118634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.118634 (E_RNA) where: Base-Base interactions energy: -305.555 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.352 local terms energy: -141.210879 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -40.004 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -442.112562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.112562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.112562 (E_RNA) where: Base-Base interactions energy: -306.729 where: short stacking energy: -130.958 Base-Backbone interact. energy: 0.337 local terms energy: -135.720095 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -423.467212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.467212 (E_RNA) where: Base-Base interactions energy: -286.558 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.015 local terms energy: -136.894859 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.468 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -394.534686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.534686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.534686 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.443 local terms energy: -130.915794 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -393.960553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.960553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.960553 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -126.531 Base-Backbone interact. energy: -0.056 local terms energy: -124.838545 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -37.600 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -377.257875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.257875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.257875 (E_RNA) where: Base-Base interactions energy: -251.541 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.374 local terms energy: -125.342038 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -33.515 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -275.720633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.720633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.720633 (E_RNA) where: Base-Base interactions energy: -169.090 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.297 local terms energy: -106.334203 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -21.411 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -224.221674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.221674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.221674 (E_RNA) where: Base-Base interactions energy: -122.987 where: short stacking energy: -66.073 Base-Backbone interact. energy: 0.388 local terms energy: -101.623038 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -13.007 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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -139.893944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.893944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.893944 (E_RNA) where: Base-Base interactions energy: -53.066 where: short stacking energy: -52.085 Base-Backbone interact. energy: 4.687 local terms energy: -91.514593 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -2.091 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -120.143058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.143058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.143058 (E_RNA) where: Base-Base interactions energy: -35.090 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.376 local terms energy: -84.677786 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -453.789423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.789423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.789423 (E_RNA) where: Base-Base interactions energy: -309.066 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.820 local terms energy: -143.903022 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -37.058 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -447.152186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.152186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.152186 (E_RNA) where: Base-Base interactions energy: -308.205 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.004 local terms energy: -138.942855 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -401.936545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.936545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.936545 (E_RNA) where: Base-Base interactions energy: -267.189 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.019 local terms energy: -134.728130 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -28.836 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: 162 Temperature: 1.050000 Total energy: -408.996925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.996925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.996925 (E_RNA) where: Base-Base interactions energy: -281.651 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.200 local terms energy: -127.146063 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -405.600352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.600352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.600352 (E_RNA) where: Base-Base interactions energy: -273.330 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.833 local terms energy: -131.437368 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -395.704498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.704498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.704498 (E_RNA) where: Base-Base interactions energy: -263.274 where: short stacking energy: -128.775 Base-Backbone interact. energy: -0.183 local terms energy: -132.247740 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -34.439 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: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -269.449881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.449881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.449881 (E_RNA) where: Base-Base interactions energy: -167.703 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.988 local terms energy: -100.759128 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -13.723 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -323.928377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.928377 (E_RNA) where: Base-Base interactions energy: -211.564 where: short stacking energy: -94.366 Base-Backbone interact. energy: 0.419 local terms energy: -112.783403 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -138.612181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.612181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.612181 (E_RNA) where: Base-Base interactions energy: -60.511 where: short stacking energy: -40.145 Base-Backbone interact. energy: 0.738 local terms energy: -78.838975 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -122.254129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.254129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.254129 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -48.380 Base-Backbone interact. energy: 1.246 local terms energy: -72.574015 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -9.814 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -458.279877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.279877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.279877 (E_RNA) where: Base-Base interactions energy: -309.342 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.014 local terms energy: -148.923164 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -442.267555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.267555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.267555 (E_RNA) where: Base-Base interactions energy: -290.706 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.001 local terms energy: -151.561059 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.586 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -411.367996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.367996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.367996 (E_RNA) where: Base-Base interactions energy: -268.244 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.656 local terms energy: -142.467702 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -408.251543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.251543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.251543 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.007 local terms energy: -138.514585 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -39.805 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -397.588694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.588694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.588694 (E_RNA) where: Base-Base interactions energy: -265.820 where: short stacking energy: -122.169 Base-Backbone interact. energy: 0.566 local terms energy: -132.334076 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -400.996495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.996495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.996495 (E_RNA) where: Base-Base interactions energy: -271.019 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.202 local terms energy: -129.775835 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.827 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -265.577606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.577606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.577606 (E_RNA) where: Base-Base interactions energy: -156.654 where: short stacking energy: -83.675 Base-Backbone interact. energy: -0.450 local terms energy: -108.473938 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.676 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -278.051784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.051784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.051784 (E_RNA) where: Base-Base interactions energy: -178.858 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.472 local terms energy: -98.722166 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -15.780 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -122.847168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.847168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.847168 (E_RNA) where: Base-Base interactions energy: -56.999 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.247 local terms energy: -65.601161 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -128.564047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.564047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.564047 (E_RNA) where: Base-Base interactions energy: -42.879 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.185 local terms energy: -85.500586 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -453.381883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.381883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.381883 (E_RNA) where: Base-Base interactions energy: -309.683 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.852 local terms energy: -142.847365 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -442.690216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.690216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.690216 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.081 local terms energy: -143.994187 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.251 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: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -404.161128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.161128 (E_RNA) where: Base-Base interactions energy: -270.869 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.191 local terms energy: -133.100943 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -406.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328665 (E_RNA) where: Base-Base interactions energy: -272.182 where: short stacking energy: -132.724 Base-Backbone interact. energy: -0.103 local terms energy: -134.043717 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -392.302812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.302812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.302812 (E_RNA) where: Base-Base interactions energy: -262.516 where: short stacking energy: -123.085 Base-Backbone interact. energy: 0.208 local terms energy: -129.995076 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -389.778562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.778562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.778562 (E_RNA) where: Base-Base interactions energy: -262.337 where: short stacking energy: -129.205 Base-Backbone interact. energy: -0.498 local terms energy: -126.944315 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -276.443725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.443725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.443725 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.810 local terms energy: -93.157080 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -252.423707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.423707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.423707 (E_RNA) where: Base-Base interactions energy: -163.359 where: short stacking energy: -76.846 Base-Backbone interact. energy: 0.234 local terms energy: -89.298573 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -15.651 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -157.407379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.407379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.407379 (E_RNA) where: Base-Base interactions energy: -67.808 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.378 local terms energy: -89.220950 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -126.124123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.124123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.124123 (E_RNA) where: Base-Base interactions energy: -37.697 where: short stacking energy: -35.458 Base-Backbone interact. energy: -1.123 local terms energy: -87.303896 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -457.328605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.328605 (E_RNA) where: Base-Base interactions energy: -311.913 where: short stacking energy: -138.612 Base-Backbone interact. energy: -2.894 local terms energy: -142.521337 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -40.736 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -436.684490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.684490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.684490 (E_RNA) where: Base-Base interactions energy: -296.987 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.793 local terms energy: -138.905030 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -43.857 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -410.183304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.183304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.183304 (E_RNA) where: Base-Base interactions energy: -273.272 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.359 local terms energy: -136.552090 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -409.975538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.975538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.975538 (E_RNA) where: Base-Base interactions energy: -272.289 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.018 local terms energy: -137.667888 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.655 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -401.242650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.242650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.242650 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -136.850 Base-Backbone interact. energy: 2.818 local terms energy: -129.640639 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -388.762215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.762215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.762215 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -124.942 Base-Backbone interact. energy: -0.095 local terms energy: -122.757831 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -19.559 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: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -262.370445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.370445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.370445 (E_RNA) where: Base-Base interactions energy: -162.368 where: short stacking energy: -79.006 Base-Backbone interact. energy: 0.165 local terms energy: -100.166554 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -268.593351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.593351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.593351 (E_RNA) where: Base-Base interactions energy: -166.201 where: short stacking energy: -84.427 Base-Backbone interact. energy: -0.154 local terms energy: -102.239018 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -21.175 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -143.746709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.746709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.746709 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -41.535 Base-Backbone interact. energy: -0.350 local terms energy: -87.806110 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -4.807 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -128.392767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.392767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.392767 (E_RNA) where: Base-Base interactions energy: -57.798 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.732 local terms energy: -69.862740 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: 1.751 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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -461.487680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.487680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.487680 (E_RNA) where: Base-Base interactions energy: -313.825 where: short stacking energy: -144.711 Base-Backbone interact. energy: -2.486 local terms energy: -145.176539 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -446.575453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.575453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.575453 (E_RNA) where: Base-Base interactions energy: -302.051 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.522 local terms energy: -144.002477 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -42.103 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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -414.437354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.437354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.437354 (E_RNA) where: Base-Base interactions energy: -274.386 where: short stacking energy: -126.914 Base-Backbone interact. energy: -0.663 local terms energy: -139.387939 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -397.980450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.980450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.980450 (E_RNA) where: Base-Base interactions energy: -270.699 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.543 local terms energy: -126.738042 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -35.335 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -402.782345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.782345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.782345 (E_RNA) where: Base-Base interactions energy: -271.608 where: short stacking energy: -123.809 Base-Backbone interact. energy: 0.391 local terms energy: -131.565457 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.689 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -396.234369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.234369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234369 (E_RNA) where: Base-Base interactions energy: -277.885 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.159 local terms energy: -118.190450 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -288.499998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.499998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.499998 (E_RNA) where: Base-Base interactions energy: -177.290 where: short stacking energy: -86.724 Base-Backbone interact. energy: 0.990 local terms energy: -112.199587 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -23.824 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -257.663157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.663157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.663157 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -68.407 Base-Backbone interact. energy: -1.396 local terms energy: -96.463814 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.326 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -138.657124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.657124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.657124 (E_RNA) where: Base-Base interactions energy: -54.314 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.166 local terms energy: -84.176880 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -121.900693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.900693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.900693 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.732 local terms energy: -80.127911 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -1.091 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -449.073698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.073698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073698 (E_RNA) where: Base-Base interactions energy: -303.573 where: short stacking energy: -134.661 Base-Backbone interact. energy: 0.154 local terms energy: -145.654006 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -448.711283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.711283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.711283 (E_RNA) where: Base-Base interactions energy: -303.110 where: short stacking energy: -142.008 Base-Backbone interact. energy: -1.399 local terms energy: -144.201859 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -406.646718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.646718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.646718 (E_RNA) where: Base-Base interactions energy: -273.547 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.015 local terms energy: -133.084649 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -395.149654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.149654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.149654 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -117.222 Base-Backbone interact. energy: 0.407 local terms energy: -132.427220 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -34.417 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -363.318130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.318130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.318130 (E_RNA) where: Base-Base interactions energy: -239.001 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.798 local terms energy: -123.518979 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -387.697852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.697852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.697852 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.504 local terms energy: -127.477304 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -297.515553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515553 (E_RNA) where: Base-Base interactions energy: -183.928 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.512 local terms energy: -113.075660 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -19.440 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -256.459554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.459554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.459554 (E_RNA) where: Base-Base interactions energy: -154.224 where: short stacking energy: -80.046 Base-Backbone interact. energy: 0.434 local terms energy: -102.669443 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -163.616502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.616502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.616502 (E_RNA) where: Base-Base interactions energy: -85.475 where: short stacking energy: -41.332 Base-Backbone interact. energy: 0.493 local terms energy: -78.634430 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -1.730 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -139.780713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.780713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.780713 (E_RNA) where: Base-Base interactions energy: -43.503 where: short stacking energy: -43.503 Base-Backbone interact. energy: -0.165 local terms energy: -96.112309 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -9.952 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -443.384748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.384748 (E_RNA) where: Base-Base interactions energy: -297.552 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.586 local terms energy: -145.247261 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -444.755812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.755812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.755812 (E_RNA) where: Base-Base interactions energy: -297.732 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.293 local terms energy: -145.730850 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -43.844 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -414.638873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.638873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.638873 (E_RNA) where: Base-Base interactions energy: -278.091 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.008 local terms energy: -136.540285 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -402.603726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.603726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.603726 (E_RNA) where: Base-Base interactions energy: -276.249 where: short stacking energy: -127.966 Base-Backbone interact. energy: -0.656 local terms energy: -125.698650 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -33.334 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -400.392888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.392888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392888 (E_RNA) where: Base-Base interactions energy: -272.941 where: short stacking energy: -123.159 Base-Backbone interact. energy: -0.619 local terms energy: -126.832917 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -373.412722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.412722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.412722 (E_RNA) where: Base-Base interactions energy: -259.344 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.422 local terms energy: -113.645787 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -288.279722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.279722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.279722 (E_RNA) where: Base-Base interactions energy: -185.861 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.458 local terms energy: -101.960445 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -261.864007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.864007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.864007 (E_RNA) where: Base-Base interactions energy: -167.973 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.504 local terms energy: -93.386835 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -174.699552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.699552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.699552 (E_RNA) where: Base-Base interactions energy: -92.919 where: short stacking energy: -43.590 Base-Backbone interact. energy: -0.465 local terms energy: -81.315652 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -135.176458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.176458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.176458 (E_RNA) where: Base-Base interactions energy: -53.464 where: short stacking energy: -47.198 Base-Backbone interact. energy: -0.055 local terms energy: -81.658196 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: 4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -455.314294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.314294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314294 (E_RNA) where: Base-Base interactions energy: -315.413 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.363 local terms energy: -139.538147 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -41.264 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -420.626925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.626925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626925 (E_RNA) where: Base-Base interactions energy: -274.752 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.225 local terms energy: -145.650081 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -433.795177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.795177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.795177 (E_RNA) where: Base-Base interactions energy: -293.547 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.017 local terms energy: -140.231095 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -409.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.744331 (E_RNA) where: Base-Base interactions energy: -272.249 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.075 local terms energy: -137.419978 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -36.893 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -396.088341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.088341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.088341 (E_RNA) where: Base-Base interactions energy: -265.792 where: short stacking energy: -118.220 Base-Backbone interact. energy: -1.005 local terms energy: -129.291132 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -34.989 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -401.800808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.800808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.800808 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -127.701 Base-Backbone interact. energy: -0.405 local terms energy: -132.251630 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.567 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -268.255381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.255381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.255381 (E_RNA) where: Base-Base interactions energy: -182.407 where: short stacking energy: -75.017 Base-Backbone interact. energy: 0.488 local terms energy: -86.335564 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -254.735800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.735800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.735800 (E_RNA) where: Base-Base interactions energy: -152.952 where: short stacking energy: -77.406 Base-Backbone interact. energy: -0.018 local terms energy: -101.765318 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -154.502910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.502910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.502910 (E_RNA) where: Base-Base interactions energy: -61.979 where: short stacking energy: -50.923 Base-Backbone interact. energy: -0.197 local terms energy: -92.326788 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -147.668951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.668951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.668951 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -46.903 Base-Backbone interact. energy: 3.334 local terms energy: -88.213284 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -9.501 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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -447.437942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.437942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.437942 (E_RNA) where: Base-Base interactions energy: -304.402 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.021 local terms energy: -143.015133 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -429.052402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.052402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.052402 (E_RNA) where: Base-Base interactions energy: -294.332 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.072 local terms energy: -134.648042 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.765 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -436.546431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.546431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.546431 (E_RNA) where: Base-Base interactions energy: -294.563 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.051 local terms energy: -141.932585 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -415.984760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.984760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.984760 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.002 local terms energy: -139.012386 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -388.410765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.410765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.410765 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -114.895 Base-Backbone interact. energy: -0.022 local terms energy: -130.716277 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -33.077 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -384.515581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.515581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.515581 (E_RNA) where: Base-Base interactions energy: -254.695 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.516 local terms energy: -129.305207 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -31.249 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -273.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.227924 (E_RNA) where: Base-Base interactions energy: -161.534 where: short stacking energy: -72.174 Base-Backbone interact. energy: -1.688 local terms energy: -110.005999 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -223.646181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.646181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.646181 (E_RNA) where: Base-Base interactions energy: -137.315 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.604 local terms energy: -85.727334 where: bonds (distance) C4'-P energy: -5.088 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -127.728199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.728199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.728199 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -41.327 Base-Backbone interact. energy: -0.270 local terms energy: -78.798022 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -122.568225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.568225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.568225 (E_RNA) where: Base-Base interactions energy: -48.017 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.974 local terms energy: -73.577398 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -452.335223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.335223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.335223 (E_RNA) where: Base-Base interactions energy: -312.197 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.246 local terms energy: -139.891700 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -442.736259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.736259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.736259 (E_RNA) where: Base-Base interactions energy: -289.492 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.684 local terms energy: -152.559764 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -420.243259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.243259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.243259 (E_RNA) where: Base-Base interactions energy: -277.306 where: short stacking energy: -131.089 Base-Backbone interact. energy: -0.117 local terms energy: -142.820438 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -404.058050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.058050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.058050 (E_RNA) where: Base-Base interactions energy: -266.979 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.011 local terms energy: -137.068156 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -395.418008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.418008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.418008 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -119.358 Base-Backbone interact. energy: -0.072 local terms energy: -132.618710 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -34.330 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -378.192229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.192229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.192229 (E_RNA) where: Base-Base interactions energy: -252.985 where: short stacking energy: -108.839 Base-Backbone interact. energy: -0.101 local terms energy: -125.105971 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -271.897030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.897030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.897030 (E_RNA) where: Base-Base interactions energy: -173.600 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.533 local terms energy: -97.763760 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -230.054842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.054842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.054842 (E_RNA) where: Base-Base interactions energy: -132.838 where: short stacking energy: -73.302 Base-Backbone interact. energy: -0.577 local terms energy: -96.639877 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -13.632 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -145.004335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.004335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.004335 (E_RNA) where: Base-Base interactions energy: -60.334 where: short stacking energy: -54.470 Base-Backbone interact. energy: -0.356 local terms energy: -84.315207 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -119.708373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.708373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.708373 (E_RNA) where: Base-Base interactions energy: -36.344 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.413 local terms energy: -82.950966 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -449.963129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.963129 (E_RNA) where: Base-Base interactions energy: -301.430 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.489 local terms energy: -148.043655 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -451.284848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.284848 (E_RNA) where: Base-Base interactions energy: -304.171 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.606 local terms energy: -146.506900 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -41.229 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -417.666467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.666467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666467 (E_RNA) where: Base-Base interactions energy: -276.736 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.015 local terms energy: -140.914763 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -398.231168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.231168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.231168 (E_RNA) where: Base-Base interactions energy: -274.942 where: short stacking energy: -122.102 Base-Backbone interact. energy: 0.054 local terms energy: -123.344062 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.644 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -388.946492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.946492 (E_RNA) where: Base-Base interactions energy: -265.855 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.091 local terms energy: -122.999791 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -382.767352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.767352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.767352 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -120.753 Base-Backbone interact. energy: 0.991 local terms energy: -126.176470 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -282.118097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.118097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.118097 (E_RNA) where: Base-Base interactions energy: -160.990 where: short stacking energy: -87.788 Base-Backbone interact. energy: -1.457 local terms energy: -119.671545 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -30.427 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -227.492706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.492706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.492706 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -81.031 Base-Backbone interact. energy: -1.936 local terms energy: -91.037780 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -128.292151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.292151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.292151 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -34.651 Base-Backbone interact. energy: -0.440 local terms energy: -78.973544 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -2.857 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -119.802320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.802320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802320 (E_RNA) where: Base-Base interactions energy: -32.848 where: short stacking energy: -31.962 Base-Backbone interact. energy: 0.491 local terms energy: -87.445120 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -1.197 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -457.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.636372 (E_RNA) where: Base-Base interactions energy: -314.267 where: short stacking energy: -133.459 Base-Backbone interact. energy: -1.065 local terms energy: -142.304493 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -440.166399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.166399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.166399 (E_RNA) where: Base-Base interactions energy: -304.150 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.561 local terms energy: -135.454765 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.446 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -413.637504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.637504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.637504 (E_RNA) where: Base-Base interactions energy: -285.384 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.252 local terms energy: -128.001828 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -38.283 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: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -392.060607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.060607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060607 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.116 local terms energy: -125.744895 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -373.222648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.222648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.222648 (E_RNA) where: Base-Base interactions energy: -242.706 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.357 local terms energy: -130.159632 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -378.169607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.169607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.169607 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.067 local terms energy: -124.636889 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -287.461851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.461851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.461851 (E_RNA) where: Base-Base interactions energy: -185.389 where: short stacking energy: -97.959 Base-Backbone interact. energy: 1.231 local terms energy: -103.303783 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -231.353730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.353730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.353730 (E_RNA) where: Base-Base interactions energy: -131.902 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.205 local terms energy: -99.246214 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -130.643864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.643864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.643864 (E_RNA) where: Base-Base interactions energy: -55.586 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.325 local terms energy: -74.733444 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -126.174524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.174524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.174524 (E_RNA) where: Base-Base interactions energy: -45.983 where: short stacking energy: -45.490 Base-Backbone interact. energy: -0.282 local terms energy: -79.910180 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -8.953 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -445.770023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.770023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.770023 (E_RNA) where: Base-Base interactions energy: -299.564 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.244 local terms energy: -145.962126 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -444.694165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.694165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.694165 (E_RNA) where: Base-Base interactions energy: -298.644 where: short stacking energy: -136.072 Base-Backbone interact. energy: -1.099 local terms energy: -144.951730 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -416.995539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.995539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.995539 (E_RNA) where: Base-Base interactions energy: -280.415 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.028 local terms energy: -136.552964 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -399.603075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.603075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.603075 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.241 local terms energy: -132.204424 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -393.643231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.643231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643231 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.108 local terms energy: -130.910613 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -365.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.583211 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -106.581 Base-Backbone interact. energy: -1.650 local terms energy: -118.746400 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -13.578 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -277.575965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.575965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.575965 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.559 local terms energy: -104.324087 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -17.528 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -246.340920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.340920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.340920 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -78.365 Base-Backbone interact. energy: 0.334 local terms energy: -102.222952 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -15.221 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -144.645043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.645043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.645043 (E_RNA) where: Base-Base interactions energy: -58.339 where: short stacking energy: -48.009 Base-Backbone interact. energy: -0.036 local terms energy: -86.269406 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -130.463300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.463300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.463300 (E_RNA) where: Base-Base interactions energy: -53.648 where: short stacking energy: -51.812 Base-Backbone interact. energy: 1.372 local terms energy: -78.187704 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -445.111289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.111289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.111289 (E_RNA) where: Base-Base interactions energy: -306.270 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.833 local terms energy: -138.008438 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -36.726 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -451.101612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.101612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.101612 (E_RNA) where: Base-Base interactions energy: -304.721 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.274 local terms energy: -146.106209 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -408.385741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.385741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.385741 (E_RNA) where: Base-Base interactions energy: -276.293 where: short stacking energy: -129.410 Base-Backbone interact. energy: -0.365 local terms energy: -131.728303 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -383.545592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.545592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.545592 (E_RNA) where: Base-Base interactions energy: -256.281 where: short stacking energy: -121.348 Base-Backbone interact. energy: -0.269 local terms energy: -126.995343 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -383.281833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.281833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.281833 (E_RNA) where: Base-Base interactions energy: -265.087 where: short stacking energy: -115.728 Base-Backbone interact. energy: 1.138 local terms energy: -119.332974 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -393.347412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.347412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.347412 (E_RNA) where: Base-Base interactions energy: -268.606 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.037 local terms energy: -124.703960 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -262.400595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.400595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.400595 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.307 local terms energy: -96.552553 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -17.650 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -232.257983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.257983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257983 (E_RNA) where: Base-Base interactions energy: -128.073 where: short stacking energy: -61.320 Base-Backbone interact. energy: -0.852 local terms energy: -103.332637 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -19.549 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: 175 Temperature: 1.300000 Total energy: -124.666983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.666983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.666983 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -42.439 Base-Backbone interact. energy: -0.480 local terms energy: -76.803348 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -127.384487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.384487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.384487 (E_RNA) where: Base-Base interactions energy: -44.907 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.114 local terms energy: -82.363411 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -452.418271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.418271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.418271 (E_RNA) where: Base-Base interactions energy: -309.539 where: short stacking energy: -132.101 Base-Backbone interact. energy: 1.166 local terms energy: -144.045001 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -450.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011662 (E_RNA) where: Base-Base interactions energy: -304.031 where: short stacking energy: -137.948 Base-Backbone interact. energy: 1.157 local terms energy: -147.137765 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.107 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -409.609244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.609244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.609244 (E_RNA) where: Base-Base interactions energy: -282.595 where: short stacking energy: -120.298 Base-Backbone interact. energy: 0.777 local terms energy: -127.791051 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -408.836110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.836110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836110 (E_RNA) where: Base-Base interactions energy: -277.415 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.003 local terms energy: -131.418608 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -16.499 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -384.211452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.211452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.211452 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.180 local terms energy: -126.739721 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -381.789575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.789575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.789575 (E_RNA) where: Base-Base interactions energy: -256.729 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.488 local terms energy: -124.572522 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -267.901842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.901842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.901842 (E_RNA) where: Base-Base interactions energy: -165.940 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.265 local terms energy: -101.697356 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -225.669184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.669184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.669184 (E_RNA) where: Base-Base interactions energy: -118.579 where: short stacking energy: -70.442 Base-Backbone interact. energy: -0.721 local terms energy: -106.368929 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -136.692232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.692232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.692232 (E_RNA) where: Base-Base interactions energy: -56.420 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.133 local terms energy: -80.138953 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -110.461367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.461367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.461367 (E_RNA) where: Base-Base interactions energy: -35.421 where: short stacking energy: -35.421 Base-Backbone interact. energy: 1.838 local terms energy: -76.878284 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -16.643 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: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -452.676648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.676648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.676648 (E_RNA) where: Base-Base interactions energy: -306.523 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.518 local terms energy: -145.634993 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -446.815826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.815826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.815826 (E_RNA) where: Base-Base interactions energy: -299.216 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.004 local terms energy: -147.595175 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -42.577 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -433.646457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.646457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.646457 (E_RNA) where: Base-Base interactions energy: -295.097 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.089 local terms energy: -138.460221 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -388.758419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.758419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.758419 (E_RNA) where: Base-Base interactions energy: -253.792 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.080 local terms energy: -134.886447 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -380.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.015927 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -118.211 Base-Backbone interact. energy: -1.344 local terms energy: -114.446695 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -382.344185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.344185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.344185 (E_RNA) where: Base-Base interactions energy: -258.795 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.373 local terms energy: -123.175545 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -30.681 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -271.061706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.061706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.061706 (E_RNA) where: Base-Base interactions energy: -184.528 where: short stacking energy: -88.498 Base-Backbone interact. energy: -0.342 local terms energy: -86.191886 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -233.150290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.150290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.150290 (E_RNA) where: Base-Base interactions energy: -129.987 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.460 local terms energy: -102.704243 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -153.415065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.415065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.415065 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -39.690 Base-Backbone interact. energy: -0.308 local terms energy: -95.696789 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -2.474 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: 177 Temperature: 1.350000 Total energy: -139.603698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.603698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.603698 (E_RNA) where: Base-Base interactions energy: -58.594 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.362 local terms energy: -80.647391 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -461.431278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.431278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.431278 (E_RNA) where: Base-Base interactions energy: -314.754 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.065 local terms energy: -146.612691 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -431.981974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.981974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.981974 (E_RNA) where: Base-Base interactions energy: -292.677 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.302 local terms energy: -139.002580 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -428.386007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.386007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.386007 (E_RNA) where: Base-Base interactions energy: -307.480 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.084 local terms energy: -120.821859 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -411.709172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.709172 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -120.772 Base-Backbone interact. energy: -1.151 local terms energy: -137.220387 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -34.192 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -395.396911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.396911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.396911 (E_RNA) where: Base-Base interactions energy: -264.346 where: short stacking energy: -120.597 Base-Backbone interact. energy: -1.198 local terms energy: -129.853639 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -382.009936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.009936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.009936 (E_RNA) where: Base-Base interactions energy: -243.902 where: short stacking energy: -111.271 Base-Backbone interact. energy: -0.721 local terms energy: -137.387339 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -280.247514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.247514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.247514 (E_RNA) where: Base-Base interactions energy: -162.272 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.358 local terms energy: -117.617784 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -257.691818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.691818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.691818 (E_RNA) where: Base-Base interactions energy: -162.025 where: short stacking energy: -70.249 Base-Backbone interact. energy: 1.752 local terms energy: -97.419231 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -11.760 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -117.155406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.155406 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.971 local terms energy: -75.047611 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 2.632 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -128.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.983701 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -31.796 Base-Backbone interact. energy: -0.928 local terms energy: -83.878482 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -449.527341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.527341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.527341 (E_RNA) where: Base-Base interactions energy: -302.771 where: short stacking energy: -135.346 Base-Backbone interact. energy: -0.094 local terms energy: -146.662956 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.962 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -443.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.366742 (E_RNA) where: Base-Base interactions energy: -299.981 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.004 local terms energy: -143.381785 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -40.272 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -423.273792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.273792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.273792 (E_RNA) where: Base-Base interactions energy: -288.883 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.852 local terms energy: -133.538184 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -409.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.714070 (E_RNA) where: Base-Base interactions energy: -273.281 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.366 local terms energy: -136.067013 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -408.888021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.888021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.888021 (E_RNA) where: Base-Base interactions energy: -282.007 where: short stacking energy: -119.245 Base-Backbone interact. energy: -0.708 local terms energy: -126.173760 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -387.522444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.522444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.522444 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.065 local terms energy: -130.338538 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -280.019739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.019739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.019739 (E_RNA) where: Base-Base interactions energy: -166.546 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.525 local terms energy: -112.947956 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -24.993 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -259.234387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.234387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234387 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.829 local terms energy: -99.107794 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -130.818275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.818275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.818275 (E_RNA) where: Base-Base interactions energy: -48.125 where: short stacking energy: -46.587 Base-Backbone interact. energy: -0.571 local terms energy: -82.122091 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -122.231597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.231597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.231597 (E_RNA) where: Base-Base interactions energy: -59.643 where: short stacking energy: -26.349 Base-Backbone interact. energy: -1.085 local terms energy: -61.503848 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -3.227 tors. eta vs tors. theta energy: 11.608 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -440.497714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.497714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.497714 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.684 local terms energy: -149.334000 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.371 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -445.892654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.892654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.892654 (E_RNA) where: Base-Base interactions energy: -298.486 where: short stacking energy: -126.285 Base-Backbone interact. energy: -0.088 local terms energy: -147.319161 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -430.383776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.383776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383776 (E_RNA) where: Base-Base interactions energy: -293.758 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.072 local terms energy: -136.553751 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -411.342974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.342974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.342974 (E_RNA) where: Base-Base interactions energy: -267.729 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.672 local terms energy: -142.941653 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -35.231 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -419.992012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.992012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.992012 (E_RNA) where: Base-Base interactions energy: -283.780 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.875 local terms energy: -135.337628 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -381.855395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.855395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.855395 (E_RNA) where: Base-Base interactions energy: -257.876 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.125 local terms energy: -123.855218 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -266.238931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.238931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.238931 (E_RNA) where: Base-Base interactions energy: -158.397 where: short stacking energy: -78.955 Base-Backbone interact. energy: -0.158 local terms energy: -107.683570 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -180.206387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.206387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.206387 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -54.265 Base-Backbone interact. energy: -0.031 local terms energy: -90.190552 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -17.583 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -133.650214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.650214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.650214 (E_RNA) where: Base-Base interactions energy: -56.355 where: short stacking energy: -37.554 Base-Backbone interact. energy: -1.346 local terms energy: -75.949112 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: 4.669 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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -126.453589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.453589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.453589 (E_RNA) where: Base-Base interactions energy: -50.885 where: short stacking energy: -47.931 Base-Backbone interact. energy: -0.248 local terms energy: -75.320289 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -7.490 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -436.310064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.310064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.310064 (E_RNA) where: Base-Base interactions energy: -291.538 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.248 local terms energy: -144.524157 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -437.167972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.167972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.167972 (E_RNA) where: Base-Base interactions energy: -298.156 where: short stacking energy: -149.099 Base-Backbone interact. energy: 1.364 local terms energy: -140.376705 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -41.115 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -432.952600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.952600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.952600 (E_RNA) where: Base-Base interactions energy: -294.085 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.794 local terms energy: -138.073524 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -402.473248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.473248 (E_RNA) where: Base-Base interactions energy: -273.291 where: short stacking energy: -127.009 Base-Backbone interact. energy: -0.245 local terms energy: -128.938043 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -31.815 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: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -395.865429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.865429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.865429 (E_RNA) where: Base-Base interactions energy: -276.902 where: short stacking energy: -107.792 Base-Backbone interact. energy: 2.425 local terms energy: -121.388641 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -391.556282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.556282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.556282 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -121.779 Base-Backbone interact. energy: 0.780 local terms energy: -117.664739 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -271.356575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.356575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.356575 (E_RNA) where: Base-Base interactions energy: -165.186 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.709 local terms energy: -105.462001 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -154.550518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.550518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.550518 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.197 local terms energy: -93.707927 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -197.581314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.581314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.581314 (E_RNA) where: Base-Base interactions energy: -116.607 where: short stacking energy: -51.778 Base-Backbone interact. energy: -0.163 local terms energy: -80.811079 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -121.414604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.414604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.414604 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -26.158 Base-Backbone interact. energy: 2.814 local terms energy: -77.121016 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: 6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -450.931617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.931617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.931617 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.423 local terms energy: -149.710351 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -42.201 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -433.523354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.523354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.523354 (E_RNA) where: Base-Base interactions energy: -300.031 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.020 local terms energy: -133.472601 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.126 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: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -453.148593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.148593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.148593 (E_RNA) where: Base-Base interactions energy: -309.848 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.124 local terms energy: -143.176556 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -42.302 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -395.510142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.510142 (E_RNA) where: Base-Base interactions energy: -275.591 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.659 local terms energy: -119.260798 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -434.125446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.125446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.125446 (E_RNA) where: Base-Base interactions energy: -302.345 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.715 local terms energy: -131.065355 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -384.798935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.798935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.798935 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.111 local terms energy: -121.434138 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -285.661601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.661601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.661601 (E_RNA) where: Base-Base interactions energy: -163.230 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.281 local terms energy: -122.151211 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -159.105600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.105600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.105600 (E_RNA) where: Base-Base interactions energy: -69.723 where: short stacking energy: -43.610 Base-Backbone interact. energy: -0.409 local terms energy: -88.973156 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -16.976 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -208.854395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.854395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.854395 (E_RNA) where: Base-Base interactions energy: -115.112 where: short stacking energy: -58.482 Base-Backbone interact. energy: -1.269 local terms energy: -92.473444 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -9.981 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -141.377632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.377632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.377632 (E_RNA) where: Base-Base interactions energy: -60.677 where: short stacking energy: -50.174 Base-Backbone interact. energy: -1.120 local terms energy: -79.580691 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -449.499387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.499387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.499387 (E_RNA) where: Base-Base interactions energy: -295.802 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.021 local terms energy: -153.675847 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -446.532157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.532157 (E_RNA) where: Base-Base interactions energy: -311.303 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.052 local terms energy: -135.177186 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -430.783438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.783438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.783438 (E_RNA) where: Base-Base interactions energy: -294.725 where: short stacking energy: -132.965 Base-Backbone interact. energy: -1.164 local terms energy: -134.893930 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -37.916 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -432.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.855246 (E_RNA) where: Base-Base interactions energy: -293.736 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.816 local terms energy: -138.303156 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.290 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -392.337035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.337035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337035 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.182 local terms energy: -119.834084 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -33.215 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -388.074440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074440 (E_RNA) where: Base-Base interactions energy: -254.799 where: short stacking energy: -114.026 Base-Backbone interact. energy: 1.571 local terms energy: -134.846632 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -35.333 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -294.290476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.290476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.290476 (E_RNA) where: Base-Base interactions energy: -178.685 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.438 local terms energy: -115.167346 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -225.695346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695346 (E_RNA) where: Base-Base interactions energy: -141.958 where: short stacking energy: -77.401 Base-Backbone interact. energy: -1.855 local terms energy: -81.881704 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -146.133803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.133803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.133803 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.434 local terms energy: -77.743538 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: 6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -154.384319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.384319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.384319 (E_RNA) where: Base-Base interactions energy: -53.685 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.251 local terms energy: -100.448417 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -449.550248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.550248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.550248 (E_RNA) where: Base-Base interactions energy: -302.262 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.001 local terms energy: -147.287058 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -446.035144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.035144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035144 (E_RNA) where: Base-Base interactions energy: -305.290 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.373 local terms energy: -140.371374 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -40.526 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -435.667988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.667988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.667988 (E_RNA) where: Base-Base interactions energy: -301.807 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.918 local terms energy: -132.942849 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -419.687827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.687827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.687827 (E_RNA) where: Base-Base interactions energy: -275.314 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.009 local terms energy: -144.364936 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.341 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -398.550508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.550508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.550508 (E_RNA) where: Base-Base interactions energy: -269.354 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.220 local terms energy: -128.976931 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -38.589 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -375.448408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.448408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.448408 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.228 local terms energy: -131.294824 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -286.759570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.759570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.759570 (E_RNA) where: Base-Base interactions energy: -170.639 where: short stacking energy: -89.407 Base-Backbone interact. energy: 0.018 local terms energy: -116.139297 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -212.523400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.523400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.523400 (E_RNA) where: Base-Base interactions energy: -124.481 where: short stacking energy: -70.442 Base-Backbone interact. energy: -0.520 local terms energy: -87.522965 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -120.634366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.634366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.634366 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -47.472 Base-Backbone interact. energy: -0.414 local terms energy: -72.263680 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: 3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -137.329530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.329530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.329530 (E_RNA) where: Base-Base interactions energy: -56.456 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.346 local terms energy: -80.527734 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -445.406249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.406249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.406249 (E_RNA) where: Base-Base interactions energy: -294.028 where: short stacking energy: -139.618 Base-Backbone interact. energy: -1.024 local terms energy: -150.353795 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -44.748 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: 185 Temperature: 0.950000 Total energy: -453.550587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550587 (E_RNA) where: Base-Base interactions energy: -312.122 where: short stacking energy: -137.708 Base-Backbone interact. energy: 0.115 local terms energy: -141.544190 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -38.911 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -438.993038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.993038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.993038 (E_RNA) where: Base-Base interactions energy: -299.689 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.558 local terms energy: -138.746101 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -41.215 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -420.329882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.329882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.329882 (E_RNA) where: Base-Base interactions energy: -283.627 where: short stacking energy: -127.899 Base-Backbone interact. energy: -0.003 local terms energy: -136.700122 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -400.723865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.723865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.723865 (E_RNA) where: Base-Base interactions energy: -277.137 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.017 local terms energy: -123.569675 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -395.044703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.044703 (E_RNA) where: Base-Base interactions energy: -262.764 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.069 local terms energy: -132.211951 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -275.995717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.995717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.995717 (E_RNA) where: Base-Base interactions energy: -157.526 where: short stacking energy: -92.478 Base-Backbone interact. energy: -0.761 local terms energy: -117.708588 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -208.913670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.913670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.913670 (E_RNA) where: Base-Base interactions energy: -107.942 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.333 local terms energy: -100.638779 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -7.281 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -139.761524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.761524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.761524 (E_RNA) where: Base-Base interactions energy: -52.565 where: short stacking energy: -48.132 Base-Backbone interact. energy: -0.218 local terms energy: -86.978459 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -126.788963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.788963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.788963 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.329 local terms energy: -77.915888 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -0.784 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: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -449.028461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.028461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.028461 (E_RNA) where: Base-Base interactions energy: -308.982 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.383 local terms energy: -139.663533 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -441.070795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.070795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.070795 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.320 local terms energy: -151.905581 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -433.970976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.970976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.970976 (E_RNA) where: Base-Base interactions energy: -298.048 where: short stacking energy: -137.141 Base-Backbone interact. energy: -1.373 local terms energy: -134.550712 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -436.467372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.467372 (E_RNA) where: Base-Base interactions energy: -293.967 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.631 local terms energy: -141.868997 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.517 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -395.146856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.146856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.146856 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -125.898 Base-Backbone interact. energy: -2.099 local terms energy: -129.668233 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -373.337741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.337741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.337741 (E_RNA) where: Base-Base interactions energy: -257.530 where: short stacking energy: -119.628 Base-Backbone interact. energy: -0.094 local terms energy: -115.714071 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -20.030 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -284.070378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.070378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.070378 (E_RNA) where: Base-Base interactions energy: -174.036 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.182 local terms energy: -109.851836 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -25.788 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -190.741987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.741987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.741987 (E_RNA) where: Base-Base interactions energy: -111.788 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.550 local terms energy: -78.404072 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -134.795185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.795185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.795185 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -42.136 Base-Backbone interact. energy: -0.178 local terms energy: -88.608830 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -3.194 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -127.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.290585 (E_RNA) where: Base-Base interactions energy: -51.369 where: short stacking energy: -46.530 Base-Backbone interact. energy: -0.402 local terms energy: -75.519232 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -449.404874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.404874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.404874 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.626 local terms energy: -146.025582 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -438.543612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.543612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.543612 (E_RNA) where: Base-Base interactions energy: -303.538 where: short stacking energy: -142.913 Base-Backbone interact. energy: 0.898 local terms energy: -135.904047 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -417.415833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.415833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.415833 (E_RNA) where: Base-Base interactions energy: -281.009 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.074 local terms energy: -136.333465 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.197 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -425.809089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.809089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.809089 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.851 local terms energy: -141.696632 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -38.805 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -391.652610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.652610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.652610 (E_RNA) where: Base-Base interactions energy: -256.117 where: short stacking energy: -107.255 Base-Backbone interact. energy: 0.751 local terms energy: -136.286965 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -30.726 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -379.772372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.772372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.772372 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -108.368 Base-Backbone interact. energy: 4.934 local terms energy: -128.950284 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -29.274 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -281.437112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.437112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.437112 (E_RNA) where: Base-Base interactions energy: -179.995 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.848 local terms energy: -100.594436 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -22.844 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -223.851561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.851561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.851561 (E_RNA) where: Base-Base interactions energy: -135.190 where: short stacking energy: -53.893 Base-Backbone interact. energy: -0.573 local terms energy: -88.088210 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -168.847793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.847793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.847793 (E_RNA) where: Base-Base interactions energy: -84.870 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.618 local terms energy: -83.359319 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -176.319976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.319976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.319976 (E_RNA) where: Base-Base interactions energy: -90.297 where: short stacking energy: -49.055 Base-Backbone interact. energy: -0.871 local terms energy: -85.152615 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -6.970 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -440.588469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.588469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.588469 (E_RNA) where: Base-Base interactions energy: -290.615 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.024 local terms energy: -149.949477 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -445.470871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.470871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.470871 (E_RNA) where: Base-Base interactions energy: -315.545 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.665 local terms energy: -129.260802 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -435.781636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.781636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.781636 (E_RNA) where: Base-Base interactions energy: -291.064 where: short stacking energy: -132.780 Base-Backbone interact. energy: -1.965 local terms energy: -142.753025 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.248 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -406.232239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.232239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.232239 (E_RNA) where: Base-Base interactions energy: -266.738 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.484 local terms energy: -139.010149 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -391.265435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.265435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.265435 (E_RNA) where: Base-Base interactions energy: -266.558 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.248 local terms energy: -124.459177 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -376.398552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.398552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.398552 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -114.439 Base-Backbone interact. energy: -0.221 local terms energy: -122.126631 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -269.798783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.798783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.798783 (E_RNA) where: Base-Base interactions energy: -161.096 where: short stacking energy: -74.573 Base-Backbone interact. energy: -1.011 local terms energy: -107.691843 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -226.055296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.055296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.055296 (E_RNA) where: Base-Base interactions energy: -122.381 where: short stacking energy: -66.488 Base-Backbone interact. energy: -0.144 local terms energy: -103.530126 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -148.888081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888081 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.267 local terms energy: -84.549988 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -11.234 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -163.240779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.240779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.240779 (E_RNA) where: Base-Base interactions energy: -83.027 where: short stacking energy: -50.492 Base-Backbone interact. energy: -0.741 local terms energy: -79.472414 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -437.579908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.579908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.579908 (E_RNA) where: Base-Base interactions energy: -300.532 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.025 local terms energy: -137.022933 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -41.590 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -433.997397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.997397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.997397 (E_RNA) where: Base-Base interactions energy: -297.046 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.620 local terms energy: -136.332089 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -435.505155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.505155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.505155 (E_RNA) where: Base-Base interactions energy: -295.683 where: short stacking energy: -138.043 Base-Backbone interact. energy: -1.402 local terms energy: -138.420685 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -39.088 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -401.941125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.941125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.941125 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.028 local terms energy: -122.836887 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -386.065414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.065414 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.271 local terms energy: -120.658107 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -385.524097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.524097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.524097 (E_RNA) where: Base-Base interactions energy: -258.603 where: short stacking energy: -113.182 Base-Backbone interact. energy: 0.578 local terms energy: -127.498731 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -268.216064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.216064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.216064 (E_RNA) where: Base-Base interactions energy: -157.883 where: short stacking energy: -72.818 Base-Backbone interact. energy: -0.142 local terms energy: -110.191393 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -175.188337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.188337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.188337 (E_RNA) where: Base-Base interactions energy: -95.166 where: short stacking energy: -50.684 Base-Backbone interact. energy: -0.332 local terms energy: -79.690875 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -4.898 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -161.085671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.085671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.085671 (E_RNA) where: Base-Base interactions energy: -91.707 where: short stacking energy: -48.837 Base-Backbone interact. energy: -0.515 local terms energy: -68.863608 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -129.385064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.385064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.385064 (E_RNA) where: Base-Base interactions energy: -51.395 where: short stacking energy: -39.650 Base-Backbone interact. energy: -0.146 local terms energy: -77.844110 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: 1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -444.651361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.651361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.651361 (E_RNA) where: Base-Base interactions energy: -298.997 where: short stacking energy: -128.677 Base-Backbone interact. energy: 0.274 local terms energy: -145.928109 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -443.723279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.723279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.723279 (E_RNA) where: Base-Base interactions energy: -293.097 where: short stacking energy: -140.196 Base-Backbone interact. energy: 0.054 local terms energy: -150.680353 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -445.829374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.829374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829374 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -139.074 Base-Backbone interact. energy: -0.500 local terms energy: -145.928919 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -394.663834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663834 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.075 local terms energy: -126.868853 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -378.234930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.234930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234930 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -110.509 Base-Backbone interact. energy: -0.326 local terms energy: -132.704793 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -34.568 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -394.344633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.344633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.344633 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.053 local terms energy: -126.182826 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -259.266352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.266352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.266352 (E_RNA) where: Base-Base interactions energy: -155.059 where: short stacking energy: -72.326 Base-Backbone interact. energy: 3.309 local terms energy: -107.516839 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -207.669010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.669010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.669010 (E_RNA) where: Base-Base interactions energy: -112.967 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.419 local terms energy: -94.282453 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -17.512 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -138.830988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.830988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.830988 (E_RNA) where: Base-Base interactions energy: -55.959 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.318 local terms energy: -82.554217 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -144.891168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.891168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.891168 (E_RNA) where: Base-Base interactions energy: -67.568 where: short stacking energy: -42.289 Base-Backbone interact. energy: -0.835 local terms energy: -76.488307 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -3.618 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -461.160503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.160503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.160503 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -134.254 Base-Backbone interact. energy: 1.107 local terms energy: -146.915710 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -41.912 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -452.022058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.022058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.022058 (E_RNA) where: Base-Base interactions energy: -296.231 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.042 local terms energy: -155.749054 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -22.199 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -429.858983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.858983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.858983 (E_RNA) where: Base-Base interactions energy: -289.033 where: short stacking energy: -137.588 Base-Backbone interact. energy: -1.153 local terms energy: -139.673104 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -408.089296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.089296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.089296 (E_RNA) where: Base-Base interactions energy: -276.071 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.548 local terms energy: -131.471042 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -391.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516358 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.004 local terms energy: -125.473947 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -35.874 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: 191 Temperature: 1.150000 Total energy: -374.839584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.839584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839584 (E_RNA) where: Base-Base interactions energy: -237.856 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.040 local terms energy: -136.944054 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -34.898 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: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -264.317164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.317164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.317164 (E_RNA) where: Base-Base interactions energy: -158.318 where: short stacking energy: -84.734 Base-Backbone interact. energy: -1.150 local terms energy: -104.849113 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -20.103 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -246.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.969741 (E_RNA) where: Base-Base interactions energy: -149.887 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.319 local terms energy: -96.763312 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -141.306660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.306660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.306660 (E_RNA) where: Base-Base interactions energy: -68.037 where: short stacking energy: -49.921 Base-Backbone interact. energy: 2.295 local terms energy: -75.564085 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -6.613 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -137.565586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.565586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.565586 (E_RNA) where: Base-Base interactions energy: -42.332 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.118 local terms energy: -95.115846 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -461.956392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.956392 (E_RNA) where: Base-Base interactions energy: -320.645 where: short stacking energy: -140.208 Base-Backbone interact. energy: -1.504 local terms energy: -139.807310 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -40.681 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -435.355585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.355585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.355585 (E_RNA) where: Base-Base interactions energy: -293.274 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.148 local terms energy: -141.933299 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.953 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -441.093053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.093053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.093053 (E_RNA) where: Base-Base interactions energy: -294.273 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.210 local terms energy: -146.610657 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -419.770273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.770273 (E_RNA) where: Base-Base interactions energy: -296.347 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.169 local terms energy: -123.253481 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -376.115227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.115227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.115227 (E_RNA) where: Base-Base interactions energy: -244.362 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.058 local terms energy: -131.695551 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -390.969525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.969525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.969525 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -121.093 Base-Backbone interact. energy: 1.228 local terms energy: -133.057263 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -282.735013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.735013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.735013 (E_RNA) where: Base-Base interactions energy: -176.887 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.554 local terms energy: -105.294164 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -252.762307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.762307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.762307 (E_RNA) where: Base-Base interactions energy: -159.488 where: short stacking energy: -78.466 Base-Backbone interact. energy: 3.933 local terms energy: -97.207566 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -13.562 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: 192 Temperature: 1.300000 Total energy: -134.032683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.032683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.032683 (E_RNA) where: Base-Base interactions energy: -53.752 where: short stacking energy: -29.279 Base-Backbone interact. energy: -1.165 local terms energy: -79.115477 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: 6.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -125.595031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.595031 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -35.323 Base-Backbone interact. energy: -0.328 local terms energy: -82.300279 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: 0.553 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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -451.880556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.880556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.880556 (E_RNA) where: Base-Base interactions energy: -306.741 where: short stacking energy: -127.285 Base-Backbone interact. energy: -2.015 local terms energy: -143.123947 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -441.113450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.113450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.113450 (E_RNA) where: Base-Base interactions energy: -294.003 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.612 local terms energy: -146.498834 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -444.385126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.385126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385126 (E_RNA) where: Base-Base interactions energy: -294.386 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.139 local terms energy: -149.860053 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.223 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -430.432243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.432243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.432243 (E_RNA) where: Base-Base interactions energy: -294.641 where: short stacking energy: -132.389 Base-Backbone interact. energy: -1.038 local terms energy: -134.753526 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -41.518 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -388.740782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.740782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.740782 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.068 local terms energy: -127.312992 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -36.683 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -380.481622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.481622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.481622 (E_RNA) where: Base-Base interactions energy: -262.867 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.898 local terms energy: -116.716674 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -269.539395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.539395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.539395 (E_RNA) where: Base-Base interactions energy: -160.609 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.960 local terms energy: -107.970062 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -257.556102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.556102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.556102 (E_RNA) where: Base-Base interactions energy: -156.825 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.177 local terms energy: -100.554527 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -12.488 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: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -134.042120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.042120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.042120 (E_RNA) where: Base-Base interactions energy: -54.735 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.404 local terms energy: -78.902747 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -9.454 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -121.528715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.528715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.528715 (E_RNA) where: Base-Base interactions energy: -35.249 where: short stacking energy: -32.098 Base-Backbone interact. energy: 4.128 local terms energy: -90.407802 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: 1.192 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -446.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897517 (E_RNA) where: Base-Base interactions energy: -296.411 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.629 local terms energy: -149.857033 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -458.526274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.526274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.526274 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.148 local terms energy: -152.696563 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -429.016567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.016567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.016567 (E_RNA) where: Base-Base interactions energy: -290.861 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.013 local terms energy: -138.142470 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -413.055884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.055884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.055884 (E_RNA) where: Base-Base interactions energy: -281.364 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.192 local terms energy: -131.500083 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -13.777 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -397.336593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.336593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.336593 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.618 local terms energy: -138.686316 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -392.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.422916 (E_RNA) where: Base-Base interactions energy: -267.463 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.788 local terms energy: -124.171780 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -30.471 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -279.953660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.953660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.953660 (E_RNA) where: Base-Base interactions energy: -177.395 where: short stacking energy: -92.118 Base-Backbone interact. energy: 1.358 local terms energy: -103.916758 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -266.981031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.981031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.981031 (E_RNA) where: Base-Base interactions energy: -159.749 where: short stacking energy: -82.162 Base-Backbone interact. energy: 0.891 local terms energy: -108.122983 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -150.832920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.832920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.832920 (E_RNA) where: Base-Base interactions energy: -60.010 where: short stacking energy: -56.781 Base-Backbone interact. energy: 0.076 local terms energy: -90.899215 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -5.680 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: 194 Temperature: 1.350000 Total energy: -130.843416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.843416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.843416 (E_RNA) where: Base-Base interactions energy: -57.238 where: short stacking energy: -48.149 Base-Backbone interact. energy: -0.147 local terms energy: -73.458148 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -436.075508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.075508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.075508 (E_RNA) where: Base-Base interactions energy: -289.439 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.239 local terms energy: -146.397461 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -39.978 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -432.353448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.353448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353448 (E_RNA) where: Base-Base interactions energy: -297.820 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.352 local terms energy: -134.181527 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -438.441866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.441866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.441866 (E_RNA) where: Base-Base interactions energy: -291.765 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.056 local terms energy: -146.620805 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -41.438 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -403.960745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.960745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960745 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -117.957 Base-Backbone interact. energy: -1.077 local terms energy: -126.396466 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -383.612829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.612829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.612829 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.021 local terms energy: -117.970836 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -34.654 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -390.516371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.516371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.516371 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.008 local terms energy: -123.248559 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -279.684796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.684796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.684796 (E_RNA) where: Base-Base interactions energy: -168.078 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.745 local terms energy: -110.861406 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -263.286798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.286798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.286798 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.049 local terms energy: -100.858934 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -17.050 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: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -153.632028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.632028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.632028 (E_RNA) where: Base-Base interactions energy: -78.163 where: short stacking energy: -63.365 Base-Backbone interact. energy: 0.421 local terms energy: -75.890490 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: 2.089 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -116.332544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.332544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.332544 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -32.673 Base-Backbone interact. energy: -0.862 local terms energy: -75.704162 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -0.576 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: 196 Temperature: 0.900000 Total energy: -438.556293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.556293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.556293 (E_RNA) where: Base-Base interactions energy: -301.154 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.521 local terms energy: -136.880674 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -33.937 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -445.054496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.054496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.054496 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -141.377 Base-Backbone interact. energy: -0.724 local terms energy: -146.003170 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.360 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -440.850454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.850454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850454 (E_RNA) where: Base-Base interactions energy: -309.545 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.239 local terms energy: -131.066909 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.496 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -401.633007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.633007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.633007 (E_RNA) where: Base-Base interactions energy: -265.617 where: short stacking energy: -123.667 Base-Backbone interact. energy: 1.172 local terms energy: -137.187701 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -38.413 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -387.703603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703603 (E_RNA) where: Base-Base interactions energy: -257.883 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.160 local terms energy: -129.660984 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -33.198 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -388.569016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.569016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.569016 (E_RNA) where: Base-Base interactions energy: -275.218 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.262 local terms energy: -113.089706 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -32.225 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -252.932796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.932796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.932796 (E_RNA) where: Base-Base interactions energy: -161.872 where: short stacking energy: -87.471 Base-Backbone interact. energy: -0.076 local terms energy: -90.985368 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -1.912 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -251.174723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.174723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.174723 (E_RNA) where: Base-Base interactions energy: -160.442 where: short stacking energy: -73.147 Base-Backbone interact. energy: -0.277 local terms energy: -90.455761 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -15.131 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -132.971778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.971778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.971778 (E_RNA) where: Base-Base interactions energy: -57.614 where: short stacking energy: -51.690 Base-Backbone interact. energy: -0.301 local terms energy: -75.057240 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -155.451884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.451884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.451884 (E_RNA) where: Base-Base interactions energy: -81.367 where: short stacking energy: -53.391 Base-Backbone interact. energy: -0.729 local terms energy: -73.355774 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -442.219622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.219622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.219622 (E_RNA) where: Base-Base interactions energy: -299.004 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.144 local terms energy: -143.071988 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -37.689 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -435.554556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.554556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.554556 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.603 local terms energy: -147.386568 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -447.587655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.587655 (E_RNA) where: Base-Base interactions energy: -300.076 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.221 local terms energy: -147.290564 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -41.944 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -400.511824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.511824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511824 (E_RNA) where: Base-Base interactions energy: -278.341 where: short stacking energy: -118.641 Base-Backbone interact. energy: 1.531 local terms energy: -123.701570 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -28.822 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -400.522320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.522320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.522320 (E_RNA) where: Base-Base interactions energy: -278.107 where: short stacking energy: -129.365 Base-Backbone interact. energy: 0.720 local terms energy: -123.135332 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -31.536 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -392.656450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.656450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656450 (E_RNA) where: Base-Base interactions energy: -281.744 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.749 local terms energy: -110.163969 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -24.102 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -253.511675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.511675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.511675 (E_RNA) where: Base-Base interactions energy: -153.659 where: short stacking energy: -79.604 Base-Backbone interact. energy: -1.187 local terms energy: -98.666406 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -246.598042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.598042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.598042 (E_RNA) where: Base-Base interactions energy: -159.902 where: short stacking energy: -74.428 Base-Backbone interact. energy: 1.194 local terms energy: -87.890049 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -15.048 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -150.012129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.012129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.012129 (E_RNA) where: Base-Base interactions energy: -60.427 where: short stacking energy: -53.171 Base-Backbone interact. energy: 0.170 local terms energy: -89.754714 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -120.210971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.210971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.210971 (E_RNA) where: Base-Base interactions energy: -32.434 where: short stacking energy: -24.503 Base-Backbone interact. energy: -0.384 local terms energy: -87.392382 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -451.860914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860914 (E_RNA) where: Base-Base interactions energy: -305.762 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.001 local terms energy: -146.097769 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.373 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -434.740023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.740023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.740023 (E_RNA) where: Base-Base interactions energy: -301.947 where: short stacking energy: -131.163 Base-Backbone interact. energy: -1.256 local terms energy: -131.536626 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -448.371107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.371107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.371107 (E_RNA) where: Base-Base interactions energy: -304.425 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.070 local terms energy: -143.875920 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -402.591143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.591143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.591143 (E_RNA) where: Base-Base interactions energy: -265.561 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.021 local terms energy: -137.008525 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -34.746 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: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -399.554067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.554067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.554067 (E_RNA) where: Base-Base interactions energy: -264.866 where: short stacking energy: -111.831 Base-Backbone interact. energy: -1.207 local terms energy: -133.480332 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -390.888999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.888999 (E_RNA) where: Base-Base interactions energy: -265.974 where: short stacking energy: -128.332 Base-Backbone interact. energy: 0.525 local terms energy: -125.440109 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -235.553167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.553167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.553167 (E_RNA) where: Base-Base interactions energy: -140.659 where: short stacking energy: -70.555 Base-Backbone interact. energy: 1.018 local terms energy: -95.912094 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -277.786652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.786652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.786652 (E_RNA) where: Base-Base interactions energy: -171.515 where: short stacking energy: -90.561 Base-Backbone interact. energy: -1.455 local terms energy: -104.816129 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -26.230 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -126.188432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.188432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.188432 (E_RNA) where: Base-Base interactions energy: -45.506 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.038 local terms energy: -80.645080 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: 2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -129.769386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.769386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.769386 (E_RNA) where: Base-Base interactions energy: -51.918 where: short stacking energy: -34.273 Base-Backbone interact. energy: 2.194 local terms energy: -80.044635 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -443.737191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737191 (E_RNA) where: Base-Base interactions energy: -296.832 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.008 local terms energy: -146.897005 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -433.334089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.334089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.334089 (E_RNA) where: Base-Base interactions energy: -295.886 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.457 local terms energy: -136.990236 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -430.054460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.054460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.054460 (E_RNA) where: Base-Base interactions energy: -290.355 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.333 local terms energy: -139.366687 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -413.058936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.058936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.058936 (E_RNA) where: Base-Base interactions energy: -286.805 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.871 local terms energy: -125.382939 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -396.495994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.495994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.495994 (E_RNA) where: Base-Base interactions energy: -270.008 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.003 local terms energy: -126.485445 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -384.659230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.659230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.659230 (E_RNA) where: Base-Base interactions energy: -256.178 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.080 local terms energy: -128.401469 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -222.603768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.603768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.603768 (E_RNA) where: Base-Base interactions energy: -133.432 where: short stacking energy: -68.272 Base-Backbone interact. energy: 0.438 local terms energy: -89.609596 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -276.542441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.542441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.542441 (E_RNA) where: Base-Base interactions energy: -169.914 where: short stacking energy: -76.480 Base-Backbone interact. energy: -0.366 local terms energy: -106.262961 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -142.750551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.750551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.750551 (E_RNA) where: Base-Base interactions energy: -59.344 where: short stacking energy: -41.897 Base-Backbone interact. energy: 1.981 local terms energy: -85.387318 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -170.079927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.079927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.079927 (E_RNA) where: Base-Base interactions energy: -89.516 where: short stacking energy: -51.778 Base-Backbone interact. energy: -0.554 local terms energy: -80.009867 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -449.190235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.190235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.190235 (E_RNA) where: Base-Base interactions energy: -302.690 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.608 local terms energy: -145.892990 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -40.723 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -435.037909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.037909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.037909 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -133.243 Base-Backbone interact. energy: 0.546 local terms energy: -129.848785 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -440.668314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.668314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.668314 (E_RNA) where: Base-Base interactions energy: -303.339 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.234 local terms energy: -137.095376 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -434.401461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.401461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.401461 (E_RNA) where: Base-Base interactions energy: -300.634 where: short stacking energy: -124.601 Base-Backbone interact. energy: -0.049 local terms energy: -133.718423 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -41.497 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -398.674445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.674445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.674445 (E_RNA) where: Base-Base interactions energy: -269.031 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.071 local terms energy: -129.571953 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -389.263717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.263717 (E_RNA) where: Base-Base interactions energy: -272.201 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.390 local terms energy: -116.672838 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -29.645 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -269.972912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.972912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.972912 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.354 local terms energy: -93.500904 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -221.018393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.018393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.018393 (E_RNA) where: Base-Base interactions energy: -125.149 where: short stacking energy: -47.153 Base-Backbone interact. energy: -0.268 local terms energy: -95.601097 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -175.353721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.353721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.353721 (E_RNA) where: Base-Base interactions energy: -91.111 where: short stacking energy: -48.257 Base-Backbone interact. energy: 0.203 local terms energy: -84.445435 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -5.856 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -121.773502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.773502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.773502 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.013 local terms energy: -74.403379 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -446.250529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.250529 (E_RNA) where: Base-Base interactions energy: -303.402 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.009 local terms energy: -142.839418 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.486 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -434.283720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.283720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.283720 (E_RNA) where: Base-Base interactions energy: -296.098 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.695 local terms energy: -137.490440 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -38.947 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -406.585083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.585083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.585083 (E_RNA) where: Base-Base interactions energy: -276.164 where: short stacking energy: -113.420 Base-Backbone interact. energy: 1.974 local terms energy: -132.394980 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -415.500833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.500833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.500833 (E_RNA) where: Base-Base interactions energy: -282.329 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.091 local terms energy: -133.080708 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -388.685096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.685096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.685096 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.215 local terms energy: -122.438452 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -385.160934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.160934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.160934 (E_RNA) where: Base-Base interactions energy: -257.804 where: short stacking energy: -113.061 Base-Backbone interact. energy: -0.610 local terms energy: -126.746997 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -30.471 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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -266.319859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.319859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.319859 (E_RNA) where: Base-Base interactions energy: -170.607 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.558 local terms energy: -95.155271 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -225.995407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.995407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.995407 (E_RNA) where: Base-Base interactions energy: -126.312 where: short stacking energy: -52.526 Base-Backbone interact. energy: -1.485 local terms energy: -98.198459 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -152.859793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.859793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.859793 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.520 local terms energy: -84.431918 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -126.595314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.595314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.595314 (E_RNA) where: Base-Base interactions energy: -38.795 where: short stacking energy: -38.184 Base-Backbone interact. energy: -1.074 local terms energy: -86.725646 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: 0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -435.503852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.503852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503852 (E_RNA) where: Base-Base interactions energy: -300.626 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.469 local terms energy: -134.408927 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -438.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.915576 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.242 local terms energy: -142.479576 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -38.766 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -429.901288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.901288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.901288 (E_RNA) where: Base-Base interactions energy: -292.152 where: short stacking energy: -131.382 Base-Backbone interact. energy: -0.547 local terms energy: -137.201482 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -41.750 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -411.332533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.332533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.332533 (E_RNA) where: Base-Base interactions energy: -278.219 where: short stacking energy: -123.752 Base-Backbone interact. energy: 2.862 local terms energy: -135.975647 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -32.491 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: 202 Temperature: 1.100000 Total energy: -397.129898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.129898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.129898 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -131.482 Base-Backbone interact. energy: -0.004 local terms energy: -131.176064 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -388.891150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.891150 (E_RNA) where: Base-Base interactions energy: -268.669 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.019 local terms energy: -120.203176 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -258.818403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.818403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.818403 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -75.585 Base-Backbone interact. energy: -0.767 local terms energy: -98.431143 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -248.784996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.784996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.784996 (E_RNA) where: Base-Base interactions energy: -144.443 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.131 local terms energy: -104.211142 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -12.096 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: 202 Temperature: 1.300000 Total energy: -148.341374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.341374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.341374 (E_RNA) where: Base-Base interactions energy: -53.781 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.494 local terms energy: -94.067055 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -118.319889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.319889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.319889 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -37.645 Base-Backbone interact. energy: -0.454 local terms energy: -75.710000 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -444.699508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.699508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.699508 (E_RNA) where: Base-Base interactions energy: -304.042 where: short stacking energy: -124.686 Base-Backbone interact. energy: -0.110 local terms energy: -140.546845 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -31.123 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -422.675804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.675804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.675804 (E_RNA) where: Base-Base interactions energy: -285.613 where: short stacking energy: -136.673 Base-Backbone interact. energy: -3.537 local terms energy: -133.525132 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -429.899990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.899990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.899990 (E_RNA) where: Base-Base interactions energy: -304.483 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.002 local terms energy: -125.414935 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -37.680 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -422.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.980818 (E_RNA) where: Base-Base interactions energy: -287.528 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.188 local terms energy: -135.264037 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -35.516 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -414.201149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.201149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.201149 (E_RNA) where: Base-Base interactions energy: -275.328 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.059 local terms energy: -138.813849 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -390.269411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.269411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.269411 (E_RNA) where: Base-Base interactions energy: -263.188 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.018 local terms energy: -127.063251 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -268.612700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.612700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.612700 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -79.577 Base-Backbone interact. energy: -0.413 local terms energy: -108.083460 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -13.162 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -249.150280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.150280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.150280 (E_RNA) where: Base-Base interactions energy: -156.136 where: short stacking energy: -77.778 Base-Backbone interact. energy: -1.477 local terms energy: -91.536674 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -169.622341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.622341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.622341 (E_RNA) where: Base-Base interactions energy: -82.038 where: short stacking energy: -45.068 Base-Backbone interact. energy: -0.599 local terms energy: -86.985555 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -9.685 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -137.883114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.883114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.883114 (E_RNA) where: Base-Base interactions energy: -49.823 where: short stacking energy: -48.872 Base-Backbone interact. energy: 0.222 local terms energy: -88.282617 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -11.378 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: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -445.452174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.452174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.452174 (E_RNA) where: Base-Base interactions energy: -309.104 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.061 local terms energy: -136.286775 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -432.927748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.927748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.927748 (E_RNA) where: Base-Base interactions energy: -299.921 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.582 local terms energy: -132.424632 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -439.891450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.891450 (E_RNA) where: Base-Base interactions energy: -300.173 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.177 local terms energy: -139.541502 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -42.255 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -399.777785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.777785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.777785 (E_RNA) where: Base-Base interactions energy: -278.319 where: short stacking energy: -117.728 Base-Backbone interact. energy: 0.013 local terms energy: -121.472049 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -406.371739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.371739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.371739 (E_RNA) where: Base-Base interactions energy: -266.973 where: short stacking energy: -126.923 Base-Backbone interact. energy: 1.464 local terms energy: -140.862163 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.412 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -379.031753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031753 (E_RNA) where: Base-Base interactions energy: -250.578 where: short stacking energy: -114.121 Base-Backbone interact. energy: -0.148 local terms energy: -128.306062 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -32.696 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -254.610589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610589 (E_RNA) where: Base-Base interactions energy: -153.499 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.150 local terms energy: -100.962066 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -17.194 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -258.324618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.324618 (E_RNA) where: Base-Base interactions energy: -162.655 where: short stacking energy: -88.043 Base-Backbone interact. energy: -0.533 local terms energy: -95.136243 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -22.620 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -136.756220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.756220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.756220 (E_RNA) where: Base-Base interactions energy: -45.473 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.421 local terms energy: -90.862409 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -139.065728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.065728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.065728 (E_RNA) where: Base-Base interactions energy: -72.438 where: short stacking energy: -43.206 Base-Backbone interact. energy: 1.358 local terms energy: -67.986371 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: 0.088 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -437.971082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.971082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.971082 (E_RNA) where: Base-Base interactions energy: -302.703 where: short stacking energy: -121.143 Base-Backbone interact. energy: 0.731 local terms energy: -135.999767 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -29.332 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -433.560018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.560018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.560018 (E_RNA) where: Base-Base interactions energy: -292.366 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.050 local terms energy: -141.144188 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -424.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.564388 (E_RNA) where: Base-Base interactions energy: -297.062 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.212 local terms energy: -127.290024 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -413.527727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.527727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.527727 (E_RNA) where: Base-Base interactions energy: -276.847 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.564 local terms energy: -136.117334 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -34.893 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: 205 Temperature: 1.100000 Total energy: -392.711849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711849 (E_RNA) where: Base-Base interactions energy: -266.205 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.093 local terms energy: -126.414029 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.099 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -388.197692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.197692 (E_RNA) where: Base-Base interactions energy: -256.645 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.067 local terms energy: -131.486290 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -267.223025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.223025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.223025 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.185 local terms energy: -103.299584 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -17.528 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -261.001595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.001595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.001595 (E_RNA) where: Base-Base interactions energy: -163.094 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.008 local terms energy: -97.899650 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -162.248251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.248251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.248251 (E_RNA) where: Base-Base interactions energy: -83.578 where: short stacking energy: -50.104 Base-Backbone interact. energy: -0.230 local terms energy: -78.440987 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.519 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -124.642296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.642296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.642296 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -38.208 Base-Backbone interact. energy: -1.684 local terms energy: -79.584332 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -438.384939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.384939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.384939 (E_RNA) where: Base-Base interactions energy: -293.853 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.167 local terms energy: -144.365168 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -423.089384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.089384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.089384 (E_RNA) where: Base-Base interactions energy: -284.405 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.321 local terms energy: -138.363282 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -34.917 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -433.820592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.820592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.820592 (E_RNA) where: Base-Base interactions energy: -287.954 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.396 local terms energy: -145.471262 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -39.373 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -425.444951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.444951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.444951 (E_RNA) where: Base-Base interactions energy: -292.251 where: short stacking energy: -126.969 Base-Backbone interact. energy: -0.871 local terms energy: -132.323217 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -45.218 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -399.715204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.715204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.715204 (E_RNA) where: Base-Base interactions energy: -269.628 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.063 local terms energy: -130.024145 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -16.089 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -414.499950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.499950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.499950 (E_RNA) where: Base-Base interactions energy: -276.630 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.777 local terms energy: -137.092299 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -41.679 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -272.241005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.241005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.241005 (E_RNA) where: Base-Base interactions energy: -156.857 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.220 local terms energy: -115.164402 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -18.915 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -289.318079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.318079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.318079 (E_RNA) where: Base-Base interactions energy: -186.638 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.184 local terms energy: -102.496634 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -24.382 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: 206 Temperature: 1.300000 Total energy: -172.729623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.729623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.729623 (E_RNA) where: Base-Base interactions energy: -101.160 where: short stacking energy: -48.966 Base-Backbone interact. energy: 1.479 local terms energy: -73.048771 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -3.038 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -119.154619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.154619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.154619 (E_RNA) where: Base-Base interactions energy: -55.257 where: short stacking energy: -50.404 Base-Backbone interact. energy: 0.440 local terms energy: -64.337480 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.738 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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -439.830102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.830102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.830102 (E_RNA) where: Base-Base interactions energy: -292.175 where: short stacking energy: -133.085 Base-Backbone interact. energy: 0.319 local terms energy: -147.973552 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -436.142674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.142674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.142674 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -142.880 Base-Backbone interact. energy: 0.271 local terms energy: -147.432645 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -426.024234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.024234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.024234 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.841 local terms energy: -135.518597 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -424.877536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.877536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.877536 (E_RNA) where: Base-Base interactions energy: -300.882 where: short stacking energy: -124.049 Base-Backbone interact. energy: -0.802 local terms energy: -123.192713 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -384.242570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.242570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.242570 (E_RNA) where: Base-Base interactions energy: -264.819 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.202 local terms energy: -119.221429 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -375.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.444378 (E_RNA) where: Base-Base interactions energy: -256.184 where: short stacking energy: -111.674 Base-Backbone interact. energy: -0.674 local terms energy: -118.586640 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.752 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -275.141413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.141413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.141413 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.263 local terms energy: -106.979953 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -272.528118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.528118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.528118 (E_RNA) where: Base-Base interactions energy: -165.809 where: short stacking energy: -81.250 Base-Backbone interact. energy: -2.461 local terms energy: -104.258234 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -26.826 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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -165.280586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.280586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.280586 (E_RNA) where: Base-Base interactions energy: -80.826 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.278 local terms energy: -84.176593 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -128.775096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.775096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.775096 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -38.267 Base-Backbone interact. energy: -0.138 local terms energy: -86.748982 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -440.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.341074 (E_RNA) where: Base-Base interactions energy: -293.432 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.338 local terms energy: -146.570623 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -415.987207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.987207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.987207 (E_RNA) where: Base-Base interactions energy: -282.001 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.239 local terms energy: -133.746807 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -438.656091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.656091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656091 (E_RNA) where: Base-Base interactions energy: -302.571 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.093 local terms energy: -135.991792 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -431.676682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.676682 (E_RNA) where: Base-Base interactions energy: -294.892 where: short stacking energy: -124.045 Base-Backbone interact. energy: 1.678 local terms energy: -138.463116 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -401.795072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.795072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.795072 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.110 local terms energy: -135.614734 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -380.245209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.245209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.245209 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.108 local terms energy: -123.762697 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -315.646974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.646974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.646974 (E_RNA) where: Base-Base interactions energy: -206.661 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.443 local terms energy: -108.542631 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -265.846953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.846953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846953 (E_RNA) where: Base-Base interactions energy: -157.531 where: short stacking energy: -77.060 Base-Backbone interact. energy: 1.216 local terms energy: -109.531255 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -136.726233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.726233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.726233 (E_RNA) where: Base-Base interactions energy: -55.514 where: short stacking energy: -32.788 Base-Backbone interact. energy: -0.341 local terms energy: -80.870609 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -1.765 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -138.026316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.026316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.026316 (E_RNA) where: Base-Base interactions energy: -69.549 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.462 local terms energy: -68.015253 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -441.715323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.715323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.715323 (E_RNA) where: Base-Base interactions energy: -298.577 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.054 local terms energy: -143.084742 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -434.689970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.689970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689970 (E_RNA) where: Base-Base interactions energy: -296.484 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.207 local terms energy: -137.999449 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.453 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -411.664600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.664600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.664600 (E_RNA) where: Base-Base interactions energy: -280.086 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.052 local terms energy: -131.526584 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -33.311 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -412.366151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.366151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.366151 (E_RNA) where: Base-Base interactions energy: -285.373 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.221 local terms energy: -126.772435 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -400.825106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.825106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.825106 (E_RNA) where: Base-Base interactions energy: -267.692 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.004 local terms energy: -133.128774 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -389.521461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.521461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.521461 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -116.169 Base-Backbone interact. energy: -1.035 local terms energy: -130.958788 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -35.692 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -312.223463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.223463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223463 (E_RNA) where: Base-Base interactions energy: -201.595 where: short stacking energy: -95.150 Base-Backbone interact. energy: 0.856 local terms energy: -111.484784 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -257.115899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.115899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.115899 (E_RNA) where: Base-Base interactions energy: -153.964 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.348 local terms energy: -102.804604 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -137.336327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.336327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.336327 (E_RNA) where: Base-Base interactions energy: -56.747 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.012 local terms energy: -80.577726 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: 2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -125.123039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.123039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.123039 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -36.510 Base-Backbone interact. energy: 0.012 local terms energy: -80.371752 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -453.369315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.369315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.369315 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -141.601 Base-Backbone interact. energy: -1.576 local terms energy: -143.836345 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -38.656 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -438.189028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189028 (E_RNA) where: Base-Base interactions energy: -295.582 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.189 local terms energy: -142.417996 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -430.516995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.516995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.516995 (E_RNA) where: Base-Base interactions energy: -298.123 where: short stacking energy: -136.116 Base-Backbone interact. energy: -1.328 local terms energy: -131.065536 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -421.681668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.681668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.681668 (E_RNA) where: Base-Base interactions energy: -282.615 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.035 local terms energy: -139.031922 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.886 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: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -395.513459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.513459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513459 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.198 local terms energy: -132.112540 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -396.914227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.914227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.914227 (E_RNA) where: Base-Base interactions energy: -269.810 where: short stacking energy: -126.877 Base-Backbone interact. energy: 3.527 local terms energy: -130.631380 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -40.939 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -279.377985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.377985 (E_RNA) where: Base-Base interactions energy: -174.027 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.327 local terms energy: -105.023226 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -252.707385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.707385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.707385 (E_RNA) where: Base-Base interactions energy: -176.440 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.345 local terms energy: -75.921795 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -136.784203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.784203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.784203 (E_RNA) where: Base-Base interactions energy: -56.802 where: short stacking energy: -54.134 Base-Backbone interact. energy: 0.166 local terms energy: -80.148267 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -125.174362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.174362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.174362 (E_RNA) where: Base-Base interactions energy: -54.239 where: short stacking energy: -40.096 Base-Backbone interact. energy: 0.000 local terms energy: -70.935882 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -453.976932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.976932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.976932 (E_RNA) where: Base-Base interactions energy: -306.529 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.018 local terms energy: -147.430101 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -432.925674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.925674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925674 (E_RNA) where: Base-Base interactions energy: -297.701 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.098 local terms energy: -135.127266 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -420.029158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.029158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.029158 (E_RNA) where: Base-Base interactions energy: -286.090 where: short stacking energy: -122.655 Base-Backbone interact. energy: 0.036 local terms energy: -133.975499 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -401.252473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.252473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.252473 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -120.880 Base-Backbone interact. energy: 0.031 local terms energy: -135.319052 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -394.818204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.818204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.818204 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -112.374 Base-Backbone interact. energy: 1.674 local terms energy: -127.779622 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -390.716433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.716433 (E_RNA) where: Base-Base interactions energy: -266.045 where: short stacking energy: -121.743 Base-Backbone interact. energy: -1.448 local terms energy: -123.223037 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -273.048269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.048269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.048269 (E_RNA) where: Base-Base interactions energy: -172.854 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.458 local terms energy: -99.736148 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -17.716 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -252.479598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.479598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.479598 (E_RNA) where: Base-Base interactions energy: -155.453 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.643 local terms energy: -96.383550 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -13.117 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -153.344315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.344315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344315 (E_RNA) where: Base-Base interactions energy: -70.413 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.459 local terms energy: -82.471989 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -7.582 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -122.897094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.897094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.897094 (E_RNA) where: Base-Base interactions energy: -50.200 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.792 local terms energy: -71.905022 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: 1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -447.737968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.737968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.737968 (E_RNA) where: Base-Base interactions energy: -297.870 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.167 local terms energy: -149.700536 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -457.082865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.082865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.082865 (E_RNA) where: Base-Base interactions energy: -303.301 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.346 local terms energy: -153.436063 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -427.168050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.168050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.168050 (E_RNA) where: Base-Base interactions energy: -292.905 where: short stacking energy: -128.152 Base-Backbone interact. energy: 0.292 local terms energy: -134.555240 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -35.706 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -408.649480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.649480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.649480 (E_RNA) where: Base-Base interactions energy: -280.160 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.069 local terms energy: -128.420584 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -35.847 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -399.399203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.399203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.399203 (E_RNA) where: Base-Base interactions energy: -267.770 where: short stacking energy: -119.620 Base-Backbone interact. energy: -1.073 local terms energy: -130.555639 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -387.040487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.040487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.040487 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.088 local terms energy: -126.912477 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.429 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -262.797367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.797367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.797367 (E_RNA) where: Base-Base interactions energy: -168.015 where: short stacking energy: -85.241 Base-Backbone interact. energy: 0.500 local terms energy: -95.282579 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -212.453133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.453133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.453133 (E_RNA) where: Base-Base interactions energy: -121.509 where: short stacking energy: -51.861 Base-Backbone interact. energy: -0.700 local terms energy: -90.244046 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -142.629664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.629664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.629664 (E_RNA) where: Base-Base interactions energy: -66.484 where: short stacking energy: -62.733 Base-Backbone interact. energy: 1.104 local terms energy: -77.249704 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -7.355 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: 212 Temperature: 1.350000 Total energy: -124.497395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.497395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.497395 (E_RNA) where: Base-Base interactions energy: -57.135 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.873 local terms energy: -66.489000 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -429.890754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.890754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.890754 (E_RNA) where: Base-Base interactions energy: -290.360 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.414 local terms energy: -139.117121 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -423.365493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.365493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.365493 (E_RNA) where: Base-Base interactions energy: -290.233 where: short stacking energy: -128.041 Base-Backbone interact. energy: 0.064 local terms energy: -133.197053 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -37.218 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -434.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.151632 (E_RNA) where: Base-Base interactions energy: -293.924 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.060 local terms energy: -140.167493 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.652 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -404.825906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.825906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.825906 (E_RNA) where: Base-Base interactions energy: -270.230 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.092 local terms energy: -134.503563 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.006 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -387.169305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.169305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169305 (E_RNA) where: Base-Base interactions energy: -254.038 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.333 local terms energy: -132.798333 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -382.268705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.268705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268705 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -108.998 Base-Backbone interact. energy: -0.859 local terms energy: -118.167881 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -34.901 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -268.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.189894 (E_RNA) where: Base-Base interactions energy: -168.064 where: short stacking energy: -88.587 Base-Backbone interact. energy: 0.219 local terms energy: -100.345027 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -22.387 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: 213 Temperature: 1.250000 Total energy: -246.511455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.511455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.511455 (E_RNA) where: Base-Base interactions energy: -137.156 where: short stacking energy: -75.676 Base-Backbone interact. energy: -0.164 local terms energy: -109.191220 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -130.217260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.217260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.217260 (E_RNA) where: Base-Base interactions energy: -48.374 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.347 local terms energy: -81.496445 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -168.819329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.819329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.819329 (E_RNA) where: Base-Base interactions energy: -109.073 where: short stacking energy: -45.931 Base-Backbone interact. energy: 0.574 local terms energy: -60.320920 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: 1.503 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -448.595360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.595360 (E_RNA) where: Base-Base interactions energy: -309.514 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.182 local terms energy: -138.899386 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -441.716419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.716419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.716419 (E_RNA) where: Base-Base interactions energy: -302.796 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.161 local terms energy: -138.758820 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -434.849001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849001 (E_RNA) where: Base-Base interactions energy: -290.105 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.752 local terms energy: -143.991307 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -403.382705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.382705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.382705 (E_RNA) where: Base-Base interactions energy: -271.296 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.090 local terms energy: -131.996545 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -406.371805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.371805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.371805 (E_RNA) where: Base-Base interactions energy: -275.915 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.191 local terms energy: -130.265467 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -37.472 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -389.140675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140675 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -128.116 Base-Backbone interact. energy: 0.917 local terms energy: -117.493836 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -245.158411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.158411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.158411 (E_RNA) where: Base-Base interactions energy: -145.094 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.240 local terms energy: -99.824120 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -15.095 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -264.499769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.499769 (E_RNA) where: Base-Base interactions energy: -160.761 where: short stacking energy: -80.309 Base-Backbone interact. energy: 2.070 local terms energy: -105.808620 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -182.538780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.538780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.538780 (E_RNA) where: Base-Base interactions energy: -115.184 where: short stacking energy: -49.505 Base-Backbone interact. energy: -0.685 local terms energy: -66.670030 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: 3.262 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -124.817248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.817248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.817248 (E_RNA) where: Base-Base interactions energy: -41.109 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.304 local terms energy: -83.404430 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -446.794719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.794719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.794719 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.016 local terms energy: -144.920010 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -442.714853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.714853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.714853 (E_RNA) where: Base-Base interactions energy: -299.099 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.401 local terms energy: -143.214466 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -435.799359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.799359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.799359 (E_RNA) where: Base-Base interactions energy: -299.973 where: short stacking energy: -123.661 Base-Backbone interact. energy: -2.331 local terms energy: -133.494923 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -404.358278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.358278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.358278 (E_RNA) where: Base-Base interactions energy: -272.308 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.521 local terms energy: -131.529820 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -395.499926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.499926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.499926 (E_RNA) where: Base-Base interactions energy: -265.898 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.611 local terms energy: -128.990983 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -384.256751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.256751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.256751 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -122.997 Base-Backbone interact. energy: 0.682 local terms energy: -124.094891 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -38.102 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: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -226.979427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.979427 (E_RNA) where: Base-Base interactions energy: -136.608 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.558 local terms energy: -89.812803 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -7.549 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -265.880706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.880706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.880706 (E_RNA) where: Base-Base interactions energy: -154.063 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.208 local terms energy: -111.609411 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -172.522719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.522719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.522719 (E_RNA) where: Base-Base interactions energy: -92.197 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.428 local terms energy: -79.897332 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -7.579 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -118.134216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134216 (E_RNA) where: Base-Base interactions energy: -48.607 where: short stacking energy: -40.982 Base-Backbone interact. energy: -0.662 local terms energy: -68.865690 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: 2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -445.959130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.959130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.959130 (E_RNA) where: Base-Base interactions energy: -302.897 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.034 local terms energy: -143.027268 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -42.202 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: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -448.294679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.294679 (E_RNA) where: Base-Base interactions energy: -307.089 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.142 local terms energy: -141.063750 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -420.171486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.171486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.171486 (E_RNA) where: Base-Base interactions energy: -284.003 where: short stacking energy: -128.374 Base-Backbone interact. energy: 1.839 local terms energy: -138.007128 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.727 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -412.411677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.411677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.411677 (E_RNA) where: Base-Base interactions energy: -278.420 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.094 local terms energy: -133.898077 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -41.499 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -392.634131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.634131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.634131 (E_RNA) where: Base-Base interactions energy: -264.958 where: short stacking energy: -112.014 Base-Backbone interact. energy: 0.097 local terms energy: -127.772747 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -380.029243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.029243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.029243 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.872 local terms energy: -122.226526 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.484 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -282.464164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.464164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.464164 (E_RNA) where: Base-Base interactions energy: -180.321 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.215 local terms energy: -101.928084 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -207.961022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.961022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.961022 (E_RNA) where: Base-Base interactions energy: -116.652 where: short stacking energy: -58.217 Base-Backbone interact. energy: 0.399 local terms energy: -91.707782 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -10.111 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -136.987162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.987162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.987162 (E_RNA) where: Base-Base interactions energy: -46.451 where: short stacking energy: -40.333 Base-Backbone interact. energy: -0.957 local terms energy: -89.579668 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -3.930 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -124.793452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.793452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.793452 (E_RNA) where: Base-Base interactions energy: -46.018 where: short stacking energy: -34.121 Base-Backbone interact. energy: 0.617 local terms energy: -79.392573 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -432.656098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.656098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.656098 (E_RNA) where: Base-Base interactions energy: -293.048 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.636 local terms energy: -138.971729 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -415.166007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.166007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.166007 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.696 local terms energy: -139.696961 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.103 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -451.599427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.599427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.599427 (E_RNA) where: Base-Base interactions energy: -306.262 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.017 local terms energy: -145.320730 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -413.741348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.741348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.741348 (E_RNA) where: Base-Base interactions energy: -284.591 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.376 local terms energy: -128.773699 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -35.840 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -392.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.538555 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.826 local terms energy: -125.548035 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -36.180 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -389.360330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.360330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.360330 (E_RNA) where: Base-Base interactions energy: -264.301 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.565 local terms energy: -124.494154 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -31.827 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: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -273.822997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.822997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.822997 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.738 local terms energy: -107.997749 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -14.585 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: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -206.719521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.719521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.719521 (E_RNA) where: Base-Base interactions energy: -117.408 where: short stacking energy: -46.422 Base-Backbone interact. energy: 1.837 local terms energy: -91.149172 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -10.423 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -124.333929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.333929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.333929 (E_RNA) where: Base-Base interactions energy: -41.272 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.252 local terms energy: -82.809468 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -1.589 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -126.956232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.956232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.956232 (E_RNA) where: Base-Base interactions energy: -47.789 where: short stacking energy: -38.955 Base-Backbone interact. energy: 1.821 local terms energy: -80.988228 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -440.089210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.089210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.089210 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.453 local terms energy: -135.013970 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -40.299 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -422.947832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.947832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.947832 (E_RNA) where: Base-Base interactions energy: -285.510 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.576 local terms energy: -136.861299 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -35.359 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -438.582925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.582925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.582925 (E_RNA) where: Base-Base interactions energy: -295.362 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.410 local terms energy: -142.810559 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -43.197 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -415.365212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.365212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.365212 (E_RNA) where: Base-Base interactions energy: -287.380 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.296 local terms energy: -127.689059 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -402.603976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.603976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.603976 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.277 local terms energy: -135.004351 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -386.420153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.420153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.420153 (E_RNA) where: Base-Base interactions energy: -261.967 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.005 local terms energy: -124.448644 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -246.912409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.912409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.912409 (E_RNA) where: Base-Base interactions energy: -134.811 where: short stacking energy: -79.944 Base-Backbone interact. energy: 1.723 local terms energy: -113.824217 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -236.352743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.352743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.352743 (E_RNA) where: Base-Base interactions energy: -147.411 where: short stacking energy: -73.946 Base-Backbone interact. energy: 3.230 local terms energy: -92.171621 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -138.565482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.565482 (E_RNA) where: Base-Base interactions energy: -47.423 where: short stacking energy: -39.564 Base-Backbone interact. energy: -1.969 local terms energy: -89.173438 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -2.714 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -149.025691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.025691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.025691 (E_RNA) where: Base-Base interactions energy: -63.553 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.757 local terms energy: -84.715952 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -462.515864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.515864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.515864 (E_RNA) where: Base-Base interactions energy: -305.759 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.220 local terms energy: -156.537040 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -444.290246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.290246 (E_RNA) where: Base-Base interactions energy: -295.784 where: short stacking energy: -135.785 Base-Backbone interact. energy: -1.213 local terms energy: -147.293494 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -399.394951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.394951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.394951 (E_RNA) where: Base-Base interactions energy: -262.401 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.039 local terms energy: -136.954994 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -412.640583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.640583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.640583 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.366 local terms energy: -141.996805 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -38.265 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -384.066317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.066317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066317 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.690 local terms energy: -120.626722 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -384.981333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.981333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.981333 (E_RNA) where: Base-Base interactions energy: -249.742 where: short stacking energy: -114.204 Base-Backbone interact. energy: -1.166 local terms energy: -134.072756 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -35.891 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -227.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.114828 (E_RNA) where: Base-Base interactions energy: -130.183 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.243 local terms energy: -96.688840 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -240.113176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.113176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.113176 (E_RNA) where: Base-Base interactions energy: -143.625 where: short stacking energy: -67.541 Base-Backbone interact. energy: -1.201 local terms energy: -95.287727 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -13.019 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -140.443898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.443898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.443898 (E_RNA) where: Base-Base interactions energy: -61.536 where: short stacking energy: -36.735 Base-Backbone interact. energy: -0.518 local terms energy: -78.389914 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -117.477546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.477546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.477546 (E_RNA) where: Base-Base interactions energy: -55.211 where: short stacking energy: -37.364 Base-Backbone interact. energy: -0.436 local terms energy: -61.830472 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -456.470094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.470094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.470094 (E_RNA) where: Base-Base interactions energy: -318.849 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.402 local terms energy: -137.219911 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -445.786061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.786061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.786061 (E_RNA) where: Base-Base interactions energy: -306.584 where: short stacking energy: -137.497 Base-Backbone interact. energy: -2.354 local terms energy: -136.848259 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -40.691 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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -430.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.967955 (E_RNA) where: Base-Base interactions energy: -284.268 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.058 local terms energy: -146.641593 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -403.472629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.472629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.472629 (E_RNA) where: Base-Base interactions energy: -272.720 where: short stacking energy: -124.083 Base-Backbone interact. energy: 0.321 local terms energy: -131.073870 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -13.955 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -393.919346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.919346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.919346 (E_RNA) where: Base-Base interactions energy: -261.638 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.237 local terms energy: -132.043972 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.787 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -385.108863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.108863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.108863 (E_RNA) where: Base-Base interactions energy: -254.786 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.001 local terms energy: -130.321858 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -285.701235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.701235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.701235 (E_RNA) where: Base-Base interactions energy: -186.509 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.167 local terms energy: -99.025895 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -203.362808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.362808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.362808 (E_RNA) where: Base-Base interactions energy: -112.302 where: short stacking energy: -55.430 Base-Backbone interact. energy: -0.456 local terms energy: -90.604249 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -7.413 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -135.315514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.315514 (E_RNA) where: Base-Base interactions energy: -47.958 where: short stacking energy: -39.766 Base-Backbone interact. energy: -0.093 local terms energy: -87.264621 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: 0.250 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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -114.052063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.052063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.052063 (E_RNA) where: Base-Base interactions energy: -29.091 where: short stacking energy: -24.977 Base-Backbone interact. energy: -0.050 local terms energy: -84.910648 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: 2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -449.295856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.295856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.295856 (E_RNA) where: Base-Base interactions energy: -300.034 where: short stacking energy: -133.234 Base-Backbone interact. energy: 0.644 local terms energy: -149.906242 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -444.520996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.520996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.520996 (E_RNA) where: Base-Base interactions energy: -309.210 where: short stacking energy: -136.213 Base-Backbone interact. energy: -0.045 local terms energy: -135.266147 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -413.497287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.497287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.497287 (E_RNA) where: Base-Base interactions energy: -271.521 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.251 local terms energy: -141.724577 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -40.965 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -423.804808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.804808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.804808 (E_RNA) where: Base-Base interactions energy: -283.717 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.027 local terms energy: -140.060577 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -376.810065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.810065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.810065 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.335 local terms energy: -128.789666 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -390.742851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.742851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.742851 (E_RNA) where: Base-Base interactions energy: -270.981 where: short stacking energy: -125.499 Base-Backbone interact. energy: 1.072 local terms energy: -120.833713 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -269.573512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.573512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.573512 (E_RNA) where: Base-Base interactions energy: -157.364 where: short stacking energy: -82.082 Base-Backbone interact. energy: -2.560 local terms energy: -109.649835 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -23.228 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: 221 Temperature: 1.250000 Total energy: -241.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.085885 (E_RNA) where: Base-Base interactions energy: -144.810 where: short stacking energy: -70.091 Base-Backbone interact. energy: -0.575 local terms energy: -95.700657 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -14.291 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -149.345200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.345200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.345200 (E_RNA) where: Base-Base interactions energy: -54.175 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.395 local terms energy: -94.774843 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -130.413603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.413603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.413603 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -40.441 Base-Backbone interact. energy: 0.342 local terms energy: -80.107374 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -451.289391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.289391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.289391 (E_RNA) where: Base-Base interactions energy: -303.734 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.179 local terms energy: -147.377041 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -434.712573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.712573 (E_RNA) where: Base-Base interactions energy: -287.493 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.010 local terms energy: -147.209861 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -422.820585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.820585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.820585 (E_RNA) where: Base-Base interactions energy: -282.518 where: short stacking energy: -129.290 Base-Backbone interact. energy: -1.247 local terms energy: -139.055888 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -405.972858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.972858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.972858 (E_RNA) where: Base-Base interactions energy: -280.568 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.008 local terms energy: -125.397389 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -34.033 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -412.908272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.908272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.908272 (E_RNA) where: Base-Base interactions energy: -277.960 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.223 local terms energy: -134.724825 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -389.018005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.018005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.018005 (E_RNA) where: Base-Base interactions energy: -269.203 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.271 local terms energy: -119.544212 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -34.298 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -250.108216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.108216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.108216 (E_RNA) where: Base-Base interactions energy: -149.861 where: short stacking energy: -69.975 Base-Backbone interact. energy: -0.063 local terms energy: -100.183908 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -263.178677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.178677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.178677 (E_RNA) where: Base-Base interactions energy: -155.610 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.143 local terms energy: -107.426378 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -125.658768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.658768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.658768 (E_RNA) where: Base-Base interactions energy: -47.875 where: short stacking energy: -47.038 Base-Backbone interact. energy: -0.239 local terms energy: -77.544737 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -16.410 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -122.609532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.609532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.609532 (E_RNA) where: Base-Base interactions energy: -37.610 where: short stacking energy: -33.517 Base-Backbone interact. energy: 2.933 local terms energy: -87.933517 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -459.295962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.295962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.295962 (E_RNA) where: Base-Base interactions energy: -312.054 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.188 local terms energy: -147.054178 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -450.252391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.252391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.252391 (E_RNA) where: Base-Base interactions energy: -300.779 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.002 local terms energy: -149.471562 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -44.738 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -420.768893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.768893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.768893 (E_RNA) where: Base-Base interactions energy: -278.566 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.167 local terms energy: -142.036416 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -398.645425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.645425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.645425 (E_RNA) where: Base-Base interactions energy: -261.455 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.165 local terms energy: -137.025719 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -35.137 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -393.363671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.363671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.363671 (E_RNA) where: Base-Base interactions energy: -267.517 where: short stacking energy: -115.386 Base-Backbone interact. energy: -1.370 local terms energy: -124.476800 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -31.817 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -368.936595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.936595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.936595 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.323 local terms energy: -122.984152 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -258.022248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.022248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.022248 (E_RNA) where: Base-Base interactions energy: -152.700 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.032 local terms energy: -105.290162 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.013 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -250.929222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.929222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.929222 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.539 local terms energy: -87.612433 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -12.019 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: 223 Temperature: 1.300000 Total energy: -131.378548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.378548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.378548 (E_RNA) where: Base-Base interactions energy: -56.525 where: short stacking energy: -42.282 Base-Backbone interact. energy: 0.317 local terms energy: -75.170408 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: 1.699 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -129.754800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.754800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.754800 (E_RNA) where: Base-Base interactions energy: -54.544 where: short stacking energy: -33.596 Base-Backbone interact. energy: -0.572 local terms energy: -74.638409 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -0.510 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -445.911258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.911258 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -133.436 Base-Backbone interact. energy: 1.368 local terms energy: -139.934505 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -41.452 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -438.337828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.337828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.337828 (E_RNA) where: Base-Base interactions energy: -290.221 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.020 local terms energy: -148.096497 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -426.344504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.344504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.344504 (E_RNA) where: Base-Base interactions energy: -288.828 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.466 local terms energy: -137.050564 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -411.633127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.633127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.633127 (E_RNA) where: Base-Base interactions energy: -272.883 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.094 local terms energy: -138.655371 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -401.145574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.145574 (E_RNA) where: Base-Base interactions energy: -269.198 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.019 local terms energy: -131.929055 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -385.883381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.883381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883381 (E_RNA) where: Base-Base interactions energy: -254.083 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.418 local terms energy: -131.382433 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -250.897082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.897082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.897082 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -87.215 Base-Backbone interact. energy: 3.404 local terms energy: -100.009559 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -228.572974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.572974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572974 (E_RNA) where: Base-Base interactions energy: -135.200 where: short stacking energy: -69.303 Base-Backbone interact. energy: -0.612 local terms energy: -92.760991 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -137.296891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.296891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.296891 (E_RNA) where: Base-Base interactions energy: -57.030 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.707 local terms energy: -79.559774 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -4.926 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -143.220085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.220085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.220085 (E_RNA) where: Base-Base interactions energy: -55.117 where: short stacking energy: -51.152 Base-Backbone interact. energy: -0.157 local terms energy: -87.945678 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -3.285 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -438.361934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.361934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.361934 (E_RNA) where: Base-Base interactions energy: -302.453 where: short stacking energy: -126.684 Base-Backbone interact. energy: 0.853 local terms energy: -136.761664 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -39.332 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -432.466917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.466917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.466917 (E_RNA) where: Base-Base interactions energy: -295.841 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.004 local terms energy: -136.622079 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -42.160 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -428.551985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.551985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.551985 (E_RNA) where: Base-Base interactions energy: -291.538 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.070 local terms energy: -136.944100 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -409.810617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.810617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.810617 (E_RNA) where: Base-Base interactions energy: -276.510 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.477 local terms energy: -132.823969 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -400.102273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.102273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.102273 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.047 local terms energy: -133.202284 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -378.542455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.542455 (E_RNA) where: Base-Base interactions energy: -250.187 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.520 local terms energy: -127.835252 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -268.546049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.546049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.546049 (E_RNA) where: Base-Base interactions energy: -157.103 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.160 local terms energy: -111.283652 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -225.953257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.953257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953257 (E_RNA) where: Base-Base interactions energy: -135.383 where: short stacking energy: -77.409 Base-Backbone interact. energy: 1.771 local terms energy: -92.341947 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -138.582570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.582570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.582570 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -58.322 Base-Backbone interact. energy: -0.862 local terms energy: -68.910955 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: 4.207 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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -121.270032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.270032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.270032 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -27.086 Base-Backbone interact. energy: -0.341 local terms energy: -81.089623 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: 6.230 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: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -443.758709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.758709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758709 (E_RNA) where: Base-Base interactions energy: -300.191 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.010 local terms energy: -143.557602 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -444.383011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.383011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.383011 (E_RNA) where: Base-Base interactions energy: -299.618 where: short stacking energy: -136.357 Base-Backbone interact. energy: -2.783 local terms energy: -141.982031 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -424.360970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.360970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.360970 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.824 local terms energy: -137.653765 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.131 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: 226 Temperature: 1.050000 Total energy: -396.619288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.619288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.619288 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.083 local terms energy: -122.357536 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -410.696111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.696111 (E_RNA) where: Base-Base interactions energy: -286.462 where: short stacking energy: -124.617 Base-Backbone interact. energy: 0.775 local terms energy: -125.009111 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -399.562018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.562018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.562018 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.005 local terms energy: -132.989289 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -283.719464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.719464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.719464 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.627 local terms energy: -116.791012 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -25.796 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -255.175786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.175786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.175786 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.140 local terms energy: -108.384705 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -137.148456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.148456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.148456 (E_RNA) where: Base-Base interactions energy: -57.183 where: short stacking energy: -20.084 Base-Backbone interact. energy: -1.607 local terms energy: -78.358758 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -131.435508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.435508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.435508 (E_RNA) where: Base-Base interactions energy: -52.214 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.800 local terms energy: -78.421946 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.177 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -429.146575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.146575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.146575 (E_RNA) where: Base-Base interactions energy: -283.674 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.010 local terms energy: -145.463069 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -42.010 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -452.245186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.245186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.245186 (E_RNA) where: Base-Base interactions energy: -302.540 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.151 local terms energy: -149.554724 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -422.148972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.148972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.148972 (E_RNA) where: Base-Base interactions energy: -285.470 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.743 local terms energy: -135.935345 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.752 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -394.624965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.624965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.624965 (E_RNA) where: Base-Base interactions energy: -262.048 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.155 local terms energy: -132.422143 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -30.618 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -390.843980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.843980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.843980 (E_RNA) where: Base-Base interactions energy: -258.665 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.807 local terms energy: -131.372131 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -378.395783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.395783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.395783 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -102.641 Base-Backbone interact. energy: 0.512 local terms energy: -128.238594 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -275.238595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.238595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.238595 (E_RNA) where: Base-Base interactions energy: -172.061 where: short stacking energy: -91.267 Base-Backbone interact. energy: -0.294 local terms energy: -102.883506 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -18.475 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -258.568708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.568708 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -87.262 Base-Backbone interact. energy: -0.431 local terms energy: -91.391323 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -15.288 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -146.588743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.588743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.588743 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -39.990 Base-Backbone interact. energy: -0.669 local terms energy: -81.439298 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: 0.404 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: 227 Temperature: 1.350000 Total energy: -140.617465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.617465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.617465 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -41.600 Base-Backbone interact. energy: -1.308 local terms energy: -79.836488 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -457.879846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.879846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.879846 (E_RNA) where: Base-Base interactions energy: -315.287 where: short stacking energy: -140.107 Base-Backbone interact. energy: 0.686 local terms energy: -143.279003 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.644 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -435.353855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.353855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.353855 (E_RNA) where: Base-Base interactions energy: -286.048 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.100 local terms energy: -149.205166 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -44.359 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -422.415756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.415756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.415756 (E_RNA) where: Base-Base interactions energy: -280.075 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.013 local terms energy: -142.328032 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -42.742 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -398.807516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.807516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.807516 (E_RNA) where: Base-Base interactions energy: -266.942 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.363 local terms energy: -131.502687 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -402.703388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.703388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.703388 (E_RNA) where: Base-Base interactions energy: -277.911 where: short stacking energy: -121.509 Base-Backbone interact. energy: 0.073 local terms energy: -124.865295 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -374.050945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.050945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.050945 (E_RNA) where: Base-Base interactions energy: -250.187 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.089 local terms energy: -123.774508 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -290.720130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.720130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.720130 (E_RNA) where: Base-Base interactions energy: -177.991 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.442 local terms energy: -112.286820 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -20.473 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -269.130631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.130631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.130631 (E_RNA) where: Base-Base interactions energy: -162.761 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.695 local terms energy: -105.674609 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.131 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -143.493468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.493468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.493468 (E_RNA) where: Base-Base interactions energy: -48.434 where: short stacking energy: -40.000 Base-Backbone interact. energy: -0.208 local terms energy: -94.852123 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -8.034 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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -122.210435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.210435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.210435 (E_RNA) where: Base-Base interactions energy: -56.242 where: short stacking energy: -47.281 Base-Backbone interact. energy: -0.182 local terms energy: -65.786341 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: 5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -455.292049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.292049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.292049 (E_RNA) where: Base-Base interactions energy: -315.924 where: short stacking energy: -140.518 Base-Backbone interact. energy: -1.592 local terms energy: -137.775983 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -430.919942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.919942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.919942 (E_RNA) where: Base-Base interactions energy: -285.923 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.012 local terms energy: -144.984439 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -416.719542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.719542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.719542 (E_RNA) where: Base-Base interactions energy: -279.454 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.016 local terms energy: -137.249585 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -425.843309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.843309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.843309 (E_RNA) where: Base-Base interactions energy: -294.917 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.805 local terms energy: -130.121857 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -34.696 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -388.995271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.995271 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.230 local terms energy: -123.753517 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -382.360568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.360568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.360568 (E_RNA) where: Base-Base interactions energy: -252.910 where: short stacking energy: -117.167 Base-Backbone interact. energy: -1.885 local terms energy: -127.565797 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -315.869837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.869837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.869837 (E_RNA) where: Base-Base interactions energy: -196.318 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.388 local terms energy: -119.163117 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -251.064713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.064713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.064713 (E_RNA) where: Base-Base interactions energy: -169.005 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.493 local terms energy: -81.566820 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -133.383447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.383447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.383447 (E_RNA) where: Base-Base interactions energy: -71.869 where: short stacking energy: -45.346 Base-Backbone interact. energy: 1.831 local terms energy: -63.345368 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: 5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -146.768757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.768757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.768757 (E_RNA) where: Base-Base interactions energy: -62.163 where: short stacking energy: -53.907 Base-Backbone interact. energy: 3.048 local terms energy: -87.654148 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -441.686317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.686317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.686317 (E_RNA) where: Base-Base interactions energy: -295.568 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.617 local terms energy: -145.500748 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.268 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -450.953559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.953559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.953559 (E_RNA) where: Base-Base interactions energy: -316.310 where: short stacking energy: -124.610 Base-Backbone interact. energy: 0.199 local terms energy: -134.842518 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -416.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.178788 (E_RNA) where: Base-Base interactions energy: -293.631 where: short stacking energy: -131.233 Base-Backbone interact. energy: -0.047 local terms energy: -122.500839 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -410.879846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.879846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.879846 (E_RNA) where: Base-Base interactions energy: -273.453 where: short stacking energy: -127.470 Base-Backbone interact. energy: -0.490 local terms energy: -136.936684 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -397.049676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.049676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.049676 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.005 local terms energy: -125.798872 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -13.705 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: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -383.014533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.014533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014533 (E_RNA) where: Base-Base interactions energy: -264.700 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.463 local terms energy: -117.851479 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -33.344 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: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -323.789257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.789257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.789257 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.130 local terms energy: -123.513812 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -272.718744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.718744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.718744 (E_RNA) where: Base-Base interactions energy: -171.705 where: short stacking energy: -96.728 Base-Backbone interact. energy: 0.366 local terms energy: -101.379909 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -26.185 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -148.062047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.062047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.062047 (E_RNA) where: Base-Base interactions energy: -53.392 where: short stacking energy: -43.794 Base-Backbone interact. energy: -0.209 local terms energy: -94.461764 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -8.930 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: 230 Temperature: 1.350000 Total energy: -135.032610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.032610 (E_RNA) where: Base-Base interactions energy: -61.486 where: short stacking energy: -40.027 Base-Backbone interact. energy: 0.051 local terms energy: -73.597543 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -451.829267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.829267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.829267 (E_RNA) where: Base-Base interactions energy: -299.879 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.794 local terms energy: -151.156190 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -439.879658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.879658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.879658 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.436 local terms energy: -138.952786 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -23.254 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -407.174056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.174056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.174056 (E_RNA) where: Base-Base interactions energy: -285.264 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.213 local terms energy: -121.697183 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -426.721824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.721824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.721824 (E_RNA) where: Base-Base interactions energy: -286.780 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.128 local terms energy: -139.813185 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.705 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -391.717561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.717561 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.014 local terms energy: -123.236517 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -378.516318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516318 (E_RNA) where: Base-Base interactions energy: -255.855 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.627 local terms energy: -122.033785 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -24.124 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -274.204361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.204361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.204361 (E_RNA) where: Base-Base interactions energy: -177.926 where: short stacking energy: -79.627 Base-Backbone interact. energy: 1.722 local terms energy: -98.001180 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -253.467065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.467065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.467065 (E_RNA) where: Base-Base interactions energy: -161.368 where: short stacking energy: -82.419 Base-Backbone interact. energy: -0.157 local terms energy: -91.942163 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -161.995228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.995228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.995228 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -49.457 Base-Backbone interact. energy: 0.453 local terms energy: -72.373467 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -135.183751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.183751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.183751 (E_RNA) where: Base-Base interactions energy: -54.674 where: short stacking energy: -37.652 Base-Backbone interact. energy: -0.333 local terms energy: -80.177321 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -449.816677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.816677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.816677 (E_RNA) where: Base-Base interactions energy: -307.521 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.145 local terms energy: -142.150232 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.264 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: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -442.590806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.590806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.590806 (E_RNA) where: Base-Base interactions energy: -298.157 where: short stacking energy: -130.951 Base-Backbone interact. energy: -0.304 local terms energy: -144.130004 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -428.813387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.813387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.813387 (E_RNA) where: Base-Base interactions energy: -293.101 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.663 local terms energy: -135.049557 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -39.617 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -406.704895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.704895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.704895 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.490 local terms energy: -138.335138 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.103 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -388.101172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101172 (E_RNA) where: Base-Base interactions energy: -265.543 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.015 local terms energy: -122.543214 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -32.164 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -393.007657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.007657 (E_RNA) where: Base-Base interactions energy: -262.793 where: short stacking energy: -127.665 Base-Backbone interact. energy: -0.499 local terms energy: -129.714758 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -281.892796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.892796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.892796 (E_RNA) where: Base-Base interactions energy: -170.973 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.352 local terms energy: -110.567843 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -298.658363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.658363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.658363 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -90.461 Base-Backbone interact. energy: 0.253 local terms energy: -101.210389 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -138.587098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.587098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.587098 (E_RNA) where: Base-Base interactions energy: -47.333 where: short stacking energy: -42.721 Base-Backbone interact. energy: -0.291 local terms energy: -90.963649 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.340 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -127.493813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.493813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.493813 (E_RNA) where: Base-Base interactions energy: -48.978 where: short stacking energy: -39.060 Base-Backbone interact. energy: 0.412 local terms energy: -78.928254 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -454.432224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.432224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.432224 (E_RNA) where: Base-Base interactions energy: -298.515 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.001 local terms energy: -155.916133 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.666 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -431.659044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.659044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.659044 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.005 local terms energy: -139.633396 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -438.573101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.573101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.573101 (E_RNA) where: Base-Base interactions energy: -295.545 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.057 local terms energy: -142.970741 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -400.229620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.229620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.229620 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.012 local terms energy: -127.628224 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -397.515600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.515600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.515600 (E_RNA) where: Base-Base interactions energy: -267.626 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.597 local terms energy: -129.292359 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -388.477315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.477315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.477315 (E_RNA) where: Base-Base interactions energy: -263.834 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.445 local terms energy: -124.199207 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -238.229193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.229193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.229193 (E_RNA) where: Base-Base interactions energy: -141.151 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.105 local terms energy: -96.973172 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -267.038712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.038712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.038712 (E_RNA) where: Base-Base interactions energy: -163.425 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.162 local terms energy: -103.451753 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -141.946541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.946541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.946541 (E_RNA) where: Base-Base interactions energy: -49.478 where: short stacking energy: -47.735 Base-Backbone interact. energy: -0.288 local terms energy: -92.181181 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -128.746937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.746937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.746937 (E_RNA) where: Base-Base interactions energy: -61.610 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.879 local terms energy: -66.257966 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -4.899 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -431.664878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.664878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.664878 (E_RNA) where: Base-Base interactions energy: -286.822 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.063 local terms energy: -144.780450 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -435.674422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.674422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.674422 (E_RNA) where: Base-Base interactions energy: -296.386 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.285 local terms energy: -139.003524 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -39.682 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -426.480667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.480667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.480667 (E_RNA) where: Base-Base interactions energy: -292.725 where: short stacking energy: -132.858 Base-Backbone interact. energy: -0.518 local terms energy: -133.237556 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -411.725427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.725427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.725427 (E_RNA) where: Base-Base interactions energy: -282.285 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.062 local terms energy: -129.378757 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -404.318560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.318560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.318560 (E_RNA) where: Base-Base interactions energy: -282.898 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.895 local terms energy: -120.524750 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -29.830 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -404.826885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.826885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.826885 (E_RNA) where: Base-Base interactions energy: -282.437 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.403 local terms energy: -121.987230 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -30.259 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: 234 Temperature: 1.200000 Total energy: -304.632827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.632827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.632827 (E_RNA) where: Base-Base interactions energy: -188.281 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.146 local terms energy: -116.205986 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -260.938215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.938215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.938215 (E_RNA) where: Base-Base interactions energy: -154.719 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.331 local terms energy: -105.887790 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -180.968701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.968701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.968701 (E_RNA) where: Base-Base interactions energy: -92.720 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.748 local terms energy: -87.501216 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -132.694716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.694716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.694716 (E_RNA) where: Base-Base interactions energy: -49.876 where: short stacking energy: -46.938 Base-Backbone interact. energy: -0.228 local terms energy: -82.591402 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -422.156040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.156040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.156040 (E_RNA) where: Base-Base interactions energy: -279.905 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.280 local terms energy: -141.970302 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.202 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -433.647655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.647655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.647655 (E_RNA) where: Base-Base interactions energy: -295.624 where: short stacking energy: -127.875 Base-Backbone interact. energy: -0.091 local terms energy: -137.932080 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -34.511 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -417.932820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.932820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.932820 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -128.843 Base-Backbone interact. energy: -0.045 local terms energy: -132.713311 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -18.347 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -403.846722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.846722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846722 (E_RNA) where: Base-Base interactions energy: -275.669 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.428 local terms energy: -127.749796 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -29.032 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -395.888485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.888485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.888485 (E_RNA) where: Base-Base interactions energy: -268.754 where: short stacking energy: -126.272 Base-Backbone interact. energy: -0.006 local terms energy: -127.129229 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -35.701 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -391.225060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.225060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.225060 (E_RNA) where: Base-Base interactions energy: -278.231 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.181 local terms energy: -112.813727 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -269.446695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.446695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.446695 (E_RNA) where: Base-Base interactions energy: -165.199 where: short stacking energy: -88.850 Base-Backbone interact. energy: -1.178 local terms energy: -103.069709 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -228.693412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.693412 (E_RNA) where: Base-Base interactions energy: -132.476 where: short stacking energy: -69.619 Base-Backbone interact. energy: -1.062 local terms energy: -95.155583 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -13.161 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -175.450534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.450534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.450534 (E_RNA) where: Base-Base interactions energy: -83.293 where: short stacking energy: -55.291 Base-Backbone interact. energy: 0.356 local terms energy: -92.513641 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -127.550898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.550898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.550898 (E_RNA) where: Base-Base interactions energy: -50.430 where: short stacking energy: -43.198 Base-Backbone interact. energy: 1.855 local terms energy: -78.976311 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: 2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -446.440892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.440892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.440892 (E_RNA) where: Base-Base interactions energy: -303.825 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.376 local terms energy: -142.239856 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -35.996 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: 236 Temperature: 0.950000 Total energy: -425.613128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.613128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613128 (E_RNA) where: Base-Base interactions energy: -285.979 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.148 local terms energy: -139.485589 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -428.477511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.477511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.477511 (E_RNA) where: Base-Base interactions energy: -286.940 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.916 local terms energy: -140.621443 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -391.249072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.249072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.249072 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.115 local terms energy: -125.404923 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -31.213 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -400.740911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.740911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.740911 (E_RNA) where: Base-Base interactions energy: -283.699 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.448 local terms energy: -116.593696 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -385.812567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.812567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.812567 (E_RNA) where: Base-Base interactions energy: -255.848 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.961 local terms energy: -129.003233 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -281.977192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.977192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.977192 (E_RNA) where: Base-Base interactions energy: -167.155 where: short stacking energy: -90.210 Base-Backbone interact. energy: -0.222 local terms energy: -114.600298 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -253.773227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.773227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.773227 (E_RNA) where: Base-Base interactions energy: -152.662 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.249 local terms energy: -100.862002 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -144.797048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.797048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.797048 (E_RNA) where: Base-Base interactions energy: -62.611 where: short stacking energy: -41.853 Base-Backbone interact. energy: -1.009 local terms energy: -81.176529 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -115.325954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.325954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.325954 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -34.966 Base-Backbone interact. energy: -2.075 local terms energy: -77.135346 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -449.188174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.188174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.188174 (E_RNA) where: Base-Base interactions energy: -312.181 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.009 local terms energy: -136.997300 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.813 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -446.428451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.428451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.428451 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -142.941 Base-Backbone interact. energy: 0.873 local terms energy: -143.741564 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -43.384 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -411.309908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.309908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.309908 (E_RNA) where: Base-Base interactions energy: -281.511 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.096 local terms energy: -129.703010 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -415.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.718885 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -110.845 Base-Backbone interact. energy: 1.619 local terms energy: -125.540737 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -379.217961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.217961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.217961 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.112 local terms energy: -115.296725 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -375.374631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.374631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374631 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.408 local terms energy: -128.729436 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.882 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -275.168377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.168377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.168377 (E_RNA) where: Base-Base interactions energy: -162.929 where: short stacking energy: -85.937 Base-Backbone interact. energy: 1.922 local terms energy: -114.160829 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -25.147 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -249.309196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.309196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.309196 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.521 local terms energy: -100.579347 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -16.529 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -177.513493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.513493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.513493 (E_RNA) where: Base-Base interactions energy: -80.832 where: short stacking energy: -50.006 Base-Backbone interact. energy: -0.264 local terms energy: -96.417404 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -14.045 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -213.926194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.926194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.926194 (E_RNA) where: Base-Base interactions energy: -117.967 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.890 local terms energy: -95.069925 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -447.344257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.344257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.344257 (E_RNA) where: Base-Base interactions energy: -309.013 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.108 local terms energy: -138.223678 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -40.460 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -443.919004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.919004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.919004 (E_RNA) where: Base-Base interactions energy: -302.142 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.005 local terms energy: -141.772876 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -43.806 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -419.273094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.273094 (E_RNA) where: Base-Base interactions energy: -287.862 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.413 local terms energy: -130.998100 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -413.094305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.094305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.094305 (E_RNA) where: Base-Base interactions energy: -281.190 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.169 local terms energy: -131.735055 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -403.026456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.026456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.026456 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.693 local terms energy: -141.494409 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -35.453 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -383.348549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.348549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.348549 (E_RNA) where: Base-Base interactions energy: -250.570 where: short stacking energy: -111.912 Base-Backbone interact. energy: -1.011 local terms energy: -131.767419 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -248.159555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.159555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.159555 (E_RNA) where: Base-Base interactions energy: -151.917 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.851 local terms energy: -95.391952 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -266.096388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.096388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.096388 (E_RNA) where: Base-Base interactions energy: -164.301 where: short stacking energy: -105.370 Base-Backbone interact. energy: -0.088 local terms energy: -101.707613 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -221.759773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.759773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.759773 (E_RNA) where: Base-Base interactions energy: -131.414 where: short stacking energy: -55.599 Base-Backbone interact. energy: -0.235 local terms energy: -90.110874 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -170.894540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894540 (E_RNA) where: Base-Base interactions energy: -95.944 where: short stacking energy: -49.361 Base-Backbone interact. energy: -1.454 local terms energy: -73.496214 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -449.839275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.839275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.839275 (E_RNA) where: Base-Base interactions energy: -310.697 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.386 local terms energy: -138.756195 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -40.820 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -444.632351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.632351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.632351 (E_RNA) where: Base-Base interactions energy: -301.644 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.115 local terms energy: -142.873704 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -423.377200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.377200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.377200 (E_RNA) where: Base-Base interactions energy: -291.138 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.166 local terms energy: -132.072873 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -406.085637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.085637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.085637 (E_RNA) where: Base-Base interactions energy: -266.617 where: short stacking energy: -122.148 Base-Backbone interact. energy: 0.389 local terms energy: -139.857710 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -35.877 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -407.466541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.466541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.466541 (E_RNA) where: Base-Base interactions energy: -282.289 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.294 local terms energy: -124.884165 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -373.161045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.161045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.161045 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.358 local terms energy: -120.877345 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -27.540 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -287.362854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.362854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.362854 (E_RNA) where: Base-Base interactions energy: -175.969 where: short stacking energy: -79.651 Base-Backbone interact. energy: 0.211 local terms energy: -111.605270 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -291.605350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.605350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.605350 (E_RNA) where: Base-Base interactions energy: -186.685 where: short stacking energy: -80.670 Base-Backbone interact. energy: -1.169 local terms energy: -103.750981 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -20.915 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -242.016732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.016732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.016732 (E_RNA) where: Base-Base interactions energy: -144.362 where: short stacking energy: -69.070 Base-Backbone interact. energy: 0.263 local terms energy: -97.917477 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -15.365 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -160.294511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.294511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.294511 (E_RNA) where: Base-Base interactions energy: -85.285 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.385 local terms energy: -74.624313 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -451.695507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.695507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.695507 (E_RNA) where: Base-Base interactions energy: -314.792 where: short stacking energy: -141.120 Base-Backbone interact. energy: 0.420 local terms energy: -137.323764 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -433.353325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.353325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.353325 (E_RNA) where: Base-Base interactions energy: -298.712 where: short stacking energy: -136.262 Base-Backbone interact. energy: 0.196 local terms energy: -134.837219 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -415.977307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.977307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.977307 (E_RNA) where: Base-Base interactions energy: -279.330 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.727 local terms energy: -135.919761 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -419.129068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.129068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.129068 (E_RNA) where: Base-Base interactions energy: -285.441 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.312 local terms energy: -133.376294 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -392.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.692633 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.471 local terms energy: -125.836399 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -34.765 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: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -387.008214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.008214 (E_RNA) where: Base-Base interactions energy: -266.097 where: short stacking energy: -118.846 Base-Backbone interact. energy: -0.177 local terms energy: -120.734050 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -287.454776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.454776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.454776 (E_RNA) where: Base-Base interactions energy: -177.809 where: short stacking energy: -75.899 Base-Backbone interact. energy: 0.089 local terms energy: -109.735250 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -226.716545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.716545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.716545 (E_RNA) where: Base-Base interactions energy: -129.356 where: short stacking energy: -70.674 Base-Backbone interact. energy: -0.206 local terms energy: -97.154858 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -9.362 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -290.968645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.968645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.968645 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -78.742 Base-Backbone interact. energy: -1.417 local terms energy: -97.228255 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -135.298980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.298980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.298980 (E_RNA) where: Base-Base interactions energy: -60.180 where: short stacking energy: -39.212 Base-Backbone interact. energy: 1.763 local terms energy: -76.882836 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -448.184971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.184971 (E_RNA) where: Base-Base interactions energy: -307.207 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.567 local terms energy: -140.411016 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -443.737460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737460 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.005 local terms energy: -140.394564 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -421.709049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.709049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.709049 (E_RNA) where: Base-Base interactions energy: -289.376 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.107 local terms energy: -132.226270 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -415.836768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.836768 (E_RNA) where: Base-Base interactions energy: -277.852 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.165 local terms energy: -137.820087 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -407.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.555447 (E_RNA) where: Base-Base interactions energy: -276.171 where: short stacking energy: -117.410 Base-Backbone interact. energy: -0.174 local terms energy: -131.210420 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -28.744 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -383.826167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826167 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.059 local terms energy: -127.619477 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -310.123206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.123206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.123206 (E_RNA) where: Base-Base interactions energy: -193.812 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.402 local terms energy: -115.909441 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -26.457 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -319.643481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.643481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643481 (E_RNA) where: Base-Base interactions energy: -220.749 where: short stacking energy: -106.742 Base-Backbone interact. energy: -0.188 local terms energy: -98.707155 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -199.712075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.712075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.712075 (E_RNA) where: Base-Base interactions energy: -118.900 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.304 local terms energy: -80.508344 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -156.379212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.379212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.379212 (E_RNA) where: Base-Base interactions energy: -80.677 where: short stacking energy: -44.269 Base-Backbone interact. energy: 0.969 local terms energy: -76.671117 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -9.374 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: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -442.441390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.441390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.441390 (E_RNA) where: Base-Base interactions energy: -299.905 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.302 local terms energy: -142.233936 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -426.337850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.337850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.337850 (E_RNA) where: Base-Base interactions energy: -293.394 where: short stacking energy: -123.288 Base-Backbone interact. energy: -0.784 local terms energy: -132.159848 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.740 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: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -415.255825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.255825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.255825 (E_RNA) where: Base-Base interactions energy: -281.667 where: short stacking energy: -123.770 Base-Backbone interact. energy: -0.123 local terms energy: -133.466577 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -33.317 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -431.446211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.446211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.446211 (E_RNA) where: Base-Base interactions energy: -295.413 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.102 local terms energy: -135.931459 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.748 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -406.195582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.195582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.195582 (E_RNA) where: Base-Base interactions energy: -273.202 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.280 local terms energy: -132.714118 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -30.013 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -395.697758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.697758 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.526 local terms energy: -133.676080 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -376.583242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.583242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.583242 (E_RNA) where: Base-Base interactions energy: -255.363 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.307 local terms energy: -120.912497 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -288.115786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.115786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.115786 (E_RNA) where: Base-Base interactions energy: -196.028 where: short stacking energy: -90.042 Base-Backbone interact. energy: 0.156 local terms energy: -92.243250 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -204.645923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.645923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.645923 (E_RNA) where: Base-Base interactions energy: -120.036 where: short stacking energy: -57.948 Base-Backbone interact. energy: 1.362 local terms energy: -85.972179 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -175.722334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.722334 (E_RNA) where: Base-Base interactions energy: -104.563 where: short stacking energy: -55.615 Base-Backbone interact. energy: 0.816 local terms energy: -71.975523 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -442.009390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.009390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.009390 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.662 local terms energy: -142.532464 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.251 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -437.962293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.962293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.962293 (E_RNA) where: Base-Base interactions energy: -293.510 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.064 local terms energy: -144.388598 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -45.482 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -424.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.833771 (E_RNA) where: Base-Base interactions energy: -294.323 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.559 local terms energy: -129.951896 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -409.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.506177 (E_RNA) where: Base-Base interactions energy: -282.032 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.365 local terms energy: -127.109668 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.064 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -399.024046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.024046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.024046 (E_RNA) where: Base-Base interactions energy: -266.640 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.020 local terms energy: -132.363990 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -40.995 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -380.119024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.119024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.119024 (E_RNA) where: Base-Base interactions energy: -257.591 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.248 local terms energy: -122.280010 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -368.944056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.944056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.944056 (E_RNA) where: Base-Base interactions energy: -251.264 where: short stacking energy: -102.493 Base-Backbone interact. energy: -0.453 local terms energy: -117.226353 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -30.020 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -302.973687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.973687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.973687 (E_RNA) where: Base-Base interactions energy: -193.038 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.201 local terms energy: -109.733929 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -26.189 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -124.645143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.645143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.645143 (E_RNA) where: Base-Base interactions energy: -50.202 where: short stacking energy: -48.050 Base-Backbone interact. energy: -1.330 local terms energy: -73.113440 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -139.479438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.479438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.479438 (E_RNA) where: Base-Base interactions energy: -61.251 where: short stacking energy: -31.118 Base-Backbone interact. energy: 0.635 local terms energy: -78.863654 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 0.107 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -449.852486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.852486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.852486 (E_RNA) where: Base-Base interactions energy: -304.582 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.032 local terms energy: -145.238020 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -438.921624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.921624 (E_RNA) where: Base-Base interactions energy: -302.384 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.081 local terms energy: -136.456963 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -427.693251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693251 (E_RNA) where: Base-Base interactions energy: -290.297 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.444 local terms energy: -136.952286 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -417.021425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.021425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.021425 (E_RNA) where: Base-Base interactions energy: -290.611 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.154 local terms energy: -126.256959 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -391.811698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811698 (E_RNA) where: Base-Base interactions energy: -258.313 where: short stacking energy: -122.956 Base-Backbone interact. energy: 1.094 local terms energy: -134.592571 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -33.937 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -388.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.820921 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.065 local terms energy: -134.437394 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -372.925399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.925399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925399 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.231 local terms energy: -116.788758 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -280.124440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.124440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.124440 (E_RNA) where: Base-Base interactions energy: -195.409 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.390 local terms energy: -84.325430 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -10.053 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -155.611515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.611515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.611515 (E_RNA) where: Base-Base interactions energy: -75.401 where: short stacking energy: -48.905 Base-Backbone interact. energy: -0.452 local terms energy: -79.758361 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -179.383653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.383653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.383653 (E_RNA) where: Base-Base interactions energy: -92.080 where: short stacking energy: -43.800 Base-Backbone interact. energy: 0.869 local terms energy: -88.172252 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -6.241 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -450.123161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.123161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.123161 (E_RNA) where: Base-Base interactions energy: -306.080 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.001 local terms energy: -144.042620 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -452.271503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.271503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.271503 (E_RNA) where: Base-Base interactions energy: -309.694 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.701 local terms energy: -141.876996 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -428.128034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.128034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128034 (E_RNA) where: Base-Base interactions energy: -290.344 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.400 local terms energy: -137.384015 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -428.405891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.405891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.405891 (E_RNA) where: Base-Base interactions energy: -287.371 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.702 local terms energy: -140.332818 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -389.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.906300 (E_RNA) where: Base-Base interactions energy: -251.709 where: short stacking energy: -110.047 Base-Backbone interact. energy: -1.229 local terms energy: -136.968701 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -18.259 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -385.825525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.825525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.825525 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.233 local terms energy: -127.087725 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -375.190100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.190100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.190100 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -114.511 Base-Backbone interact. energy: 0.002 local terms energy: -123.085789 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.382 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -253.207500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.207500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.207500 (E_RNA) where: Base-Base interactions energy: -162.279 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.180 local terms energy: -90.748213 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -152.598584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.598584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.598584 (E_RNA) where: Base-Base interactions energy: -74.195 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.646 local terms energy: -77.756979 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -4.245 tors. eta vs tors. theta energy: 1.954 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -155.909602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.909602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.909602 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.366 local terms energy: -78.777991 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -452.529143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.529143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.529143 (E_RNA) where: Base-Base interactions energy: -304.147 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.274 local terms energy: -148.108402 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.908 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -451.033034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.033034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.033034 (E_RNA) where: Base-Base interactions energy: -302.855 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.631 local terms energy: -147.547022 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -43.856 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: 246 Temperature: 1.000000 Total energy: -408.103582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.103582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.103582 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.083 local terms energy: -126.660531 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -34.241 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -437.187378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.187378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.187378 (E_RNA) where: Base-Base interactions energy: -301.192 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.501 local terms energy: -135.494233 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -40.915 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -379.960987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.960987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.960987 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -118.073 Base-Backbone interact. energy: -0.358 local terms energy: -120.864906 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -420.866887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.866887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.866887 (E_RNA) where: Base-Base interactions energy: -283.493 where: short stacking energy: -126.965 Base-Backbone interact. energy: -1.274 local terms energy: -136.099289 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -40.115 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -385.347229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.347229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.347229 (E_RNA) where: Base-Base interactions energy: -262.077 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.697 local terms energy: -122.573663 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -33.496 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -268.226219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.226219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.226219 (E_RNA) where: Base-Base interactions energy: -165.769 where: short stacking energy: -84.850 Base-Backbone interact. energy: 0.977 local terms energy: -103.434649 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -22.343 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: 246 Temperature: 1.300000 Total energy: -147.936410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.936410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.936410 (E_RNA) where: Base-Base interactions energy: -67.970 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.427 local terms energy: -79.539541 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -133.456145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.456145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.456145 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -37.018 Base-Backbone interact. energy: -0.119 local terms energy: -69.071480 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: 4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -447.723532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.723532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.723532 (E_RNA) where: Base-Base interactions energy: -304.510 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.594 local terms energy: -142.619305 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -448.860982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.860982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.860982 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.611 local terms energy: -146.906418 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -424.064023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.064023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.064023 (E_RNA) where: Base-Base interactions energy: -282.826 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.019 local terms energy: -141.218399 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.216 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -430.007500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.007500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.007500 (E_RNA) where: Base-Base interactions energy: -294.403 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.054 local terms energy: -135.550534 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -400.055559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.055559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.055559 (E_RNA) where: Base-Base interactions energy: -278.563 where: short stacking energy: -121.340 Base-Backbone interact. energy: 0.293 local terms energy: -121.784901 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -32.494 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -392.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.424344 (E_RNA) where: Base-Base interactions energy: -267.135 where: short stacking energy: -118.066 Base-Backbone interact. energy: -1.323 local terms energy: -123.966366 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -357.785418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.785418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.785418 (E_RNA) where: Base-Base interactions energy: -230.250 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.162 local terms energy: -127.373625 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -276.581949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.581949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.581949 (E_RNA) where: Base-Base interactions energy: -175.789 where: short stacking energy: -85.523 Base-Backbone interact. energy: 0.540 local terms energy: -101.332621 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -178.888367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.888367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.888367 (E_RNA) where: Base-Base interactions energy: -97.807 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.205 local terms energy: -80.876248 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -142.592406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.592406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.592406 (E_RNA) where: Base-Base interactions energy: -62.079 where: short stacking energy: -43.827 Base-Backbone interact. energy: 3.085 local terms energy: -83.598947 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -454.305615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.305615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.305615 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -135.188 Base-Backbone interact. energy: -1.842 local terms energy: -149.233019 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.980 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -434.389679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.389679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.389679 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -139.554 Base-Backbone interact. energy: -1.107 local terms energy: -139.069870 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -446.000568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.000568 (E_RNA) where: Base-Base interactions energy: -298.622 where: short stacking energy: -134.286 Base-Backbone interact. energy: -1.358 local terms energy: -146.020969 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.221 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -413.271657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.271657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.271657 (E_RNA) where: Base-Base interactions energy: -277.554 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.064 local terms energy: -135.653179 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -36.542 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -398.798295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.798295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.798295 (E_RNA) where: Base-Base interactions energy: -259.162 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.811 local terms energy: -138.825630 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -34.440 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -396.039515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.039515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.039515 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.041 local terms energy: -139.432523 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -38.325 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -388.055995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.055995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055995 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.576 local terms energy: -124.287351 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -280.570812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.570812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.570812 (E_RNA) where: Base-Base interactions energy: -172.705 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.319 local terms energy: -107.547249 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -15.493 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -123.896352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.896352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.896352 (E_RNA) where: Base-Base interactions energy: -44.608 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.942 local terms energy: -78.346390 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -129.583425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.583425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.583425 (E_RNA) where: Base-Base interactions energy: -45.684 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.254 local terms energy: -83.644852 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -0.564 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -455.829990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.829990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.829990 (E_RNA) where: Base-Base interactions energy: -313.406 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.485 local terms energy: -141.939300 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -447.438150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.438150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.438150 (E_RNA) where: Base-Base interactions energy: -301.319 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.213 local terms energy: -145.905903 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -437.020743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.020743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.020743 (E_RNA) where: Base-Base interactions energy: -292.409 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.773 local terms energy: -143.838443 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -40.020 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -410.502884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.502884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.502884 (E_RNA) where: Base-Base interactions energy: -267.254 where: short stacking energy: -127.112 Base-Backbone interact. energy: -0.138 local terms energy: -143.110692 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -401.262279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.262279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.262279 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.009 local terms energy: -130.193882 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -382.851522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.851522 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.558 local terms energy: -120.828222 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -383.712468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.712468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.712468 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.667 local terms energy: -136.202494 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -31.076 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: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -273.213473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.213473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.213473 (E_RNA) where: Base-Base interactions energy: -166.158 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.190 local terms energy: -106.864836 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -131.717184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.717184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.717184 (E_RNA) where: Base-Base interactions energy: -46.170 where: short stacking energy: -46.170 Base-Backbone interact. energy: 1.048 local terms energy: -86.595227 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -155.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.761587 (E_RNA) where: Base-Base interactions energy: -84.698 where: short stacking energy: -49.820 Base-Backbone interact. energy: 0.956 local terms energy: -72.019367 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -460.964058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.964058 (E_RNA) where: Base-Base interactions energy: -317.495 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.077 local terms energy: -143.392679 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -41.372 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -453.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.092236 (E_RNA) where: Base-Base interactions energy: -309.288 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.091 local terms energy: -143.713323 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -41.690 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: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -434.364120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.364120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.364120 (E_RNA) where: Base-Base interactions energy: -292.521 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.018 local terms energy: -141.824398 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -391.726904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.726904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.726904 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.482 local terms energy: -134.939159 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.290 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -407.351199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.351199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.351199 (E_RNA) where: Base-Base interactions energy: -271.642 where: short stacking energy: -127.334 Base-Backbone interact. energy: 0.876 local terms energy: -136.585710 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -388.089799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.089799 (E_RNA) where: Base-Base interactions energy: -264.547 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.024 local terms energy: -123.518786 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -371.313281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.313281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.313281 (E_RNA) where: Base-Base interactions energy: -245.786 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.033 local terms energy: -125.494064 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -34.922 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -254.557337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.557337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.557337 (E_RNA) where: Base-Base interactions energy: -152.218 where: short stacking energy: -76.392 Base-Backbone interact. energy: -1.136 local terms energy: -101.203955 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -15.747 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -131.721454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.721454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.721454 (E_RNA) where: Base-Base interactions energy: -48.009 where: short stacking energy: -43.080 Base-Backbone interact. energy: 0.845 local terms energy: -84.557729 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -0.625 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -120.538335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.538335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.538335 (E_RNA) where: Base-Base interactions energy: -52.575 where: short stacking energy: -21.281 Base-Backbone interact. energy: -0.681 local terms energy: -67.281849 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: 7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -454.028386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.028386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.028386 (E_RNA) where: Base-Base interactions energy: -308.114 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.047 local terms energy: -145.866942 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -40.532 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -451.141005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.141005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.141005 (E_RNA) where: Base-Base interactions energy: -311.926 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.632 local terms energy: -138.582146 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -432.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.272318 (E_RNA) where: Base-Base interactions energy: -294.481 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.036 local terms energy: -137.755291 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -40.520 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -415.020720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.020720 (E_RNA) where: Base-Base interactions energy: -282.081 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.222 local terms energy: -132.717371 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -402.416418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.416418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.416418 (E_RNA) where: Base-Base interactions energy: -265.800 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.583 local terms energy: -136.033395 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -36.200 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -384.050547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.050547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.050547 (E_RNA) where: Base-Base interactions energy: -260.077 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.212 local terms energy: -123.762413 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.420 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -374.294436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.294436 (E_RNA) where: Base-Base interactions energy: -252.503 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.224 local terms energy: -121.567344 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -34.925 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -265.814985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.814985 (E_RNA) where: Base-Base interactions energy: -156.545 where: short stacking energy: -81.889 Base-Backbone interact. energy: -0.202 local terms energy: -109.068400 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -143.014092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.014092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.014092 (E_RNA) where: Base-Base interactions energy: -64.249 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.212 local terms energy: -78.553108 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -120.662157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.662157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.662157 (E_RNA) where: Base-Base interactions energy: -47.877 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.391 local terms energy: -72.393481 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -456.629126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.629126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.629126 (E_RNA) where: Base-Base interactions energy: -313.769 where: short stacking energy: -136.270 Base-Backbone interact. energy: 0.266 local terms energy: -143.126726 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -38.656 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -442.807856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.807856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807856 (E_RNA) where: Base-Base interactions energy: -304.127 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.067 local terms energy: -138.614681 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -44.040 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -413.955459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.955459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.955459 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.432 local terms energy: -138.007645 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -423.724199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.724199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.724199 (E_RNA) where: Base-Base interactions energy: -276.920 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.018 local terms energy: -146.786390 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -409.370061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.370061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.370061 (E_RNA) where: Base-Base interactions energy: -273.841 where: short stacking energy: -125.693 Base-Backbone interact. energy: -0.284 local terms energy: -135.244557 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -40.155 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -382.393435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.393435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393435 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.324 local terms energy: -105.189405 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -10.653 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -375.635443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.635443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.635443 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.026 local terms energy: -118.627635 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -264.259116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.259116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.259116 (E_RNA) where: Base-Base interactions energy: -159.299 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.092 local terms energy: -104.868351 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -182.225501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.225501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.225501 (E_RNA) where: Base-Base interactions energy: -95.167 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.709 local terms energy: -86.349552 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -119.223107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.223107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.223107 (E_RNA) where: Base-Base interactions energy: -40.287 where: short stacking energy: -32.753 Base-Backbone interact. energy: 0.078 local terms energy: -79.013826 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -456.858798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.858798 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.039 local terms energy: -141.492540 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -41.862 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -451.195312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.195312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.195312 (E_RNA) where: Base-Base interactions energy: -307.931 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.608 local terms energy: -142.656988 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -41.962 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: 253 Temperature: 1.000000 Total energy: -406.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.916365 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.452 local terms energy: -140.387712 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.208 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -419.430891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.430891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.430891 (E_RNA) where: Base-Base interactions energy: -288.074 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.039 local terms energy: -131.318017 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -43.688 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -410.524346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.524346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.524346 (E_RNA) where: Base-Base interactions energy: -272.858 where: short stacking energy: -128.821 Base-Backbone interact. energy: -0.087 local terms energy: -137.579940 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -397.745480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.745480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.745480 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -111.279 Base-Backbone interact. energy: 0.191 local terms energy: -123.364643 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -362.774929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774929 (E_RNA) where: Base-Base interactions energy: -244.935 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.454 local terms energy: -117.386130 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -189.010548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.010548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.010548 (E_RNA) where: Base-Base interactions energy: -96.773 where: short stacking energy: -58.689 Base-Backbone interact. energy: -0.745 local terms energy: -91.492281 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -253.569729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.569729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.569729 (E_RNA) where: Base-Base interactions energy: -152.296 where: short stacking energy: -63.498 Base-Backbone interact. energy: -1.237 local terms energy: -100.036965 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -119.675000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.675000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.675000 (E_RNA) where: Base-Base interactions energy: -54.945 where: short stacking energy: -39.824 Base-Backbone interact. energy: 0.437 local terms energy: -65.166778 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: 4.379 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -454.987718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.987718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.987718 (E_RNA) where: Base-Base interactions energy: -311.611 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.067 local terms energy: -143.309711 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.128 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -457.277926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.277926 (E_RNA) where: Base-Base interactions energy: -312.395 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.297 local terms energy: -144.585679 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -42.376 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -406.273732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.273732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.273732 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.211 local terms energy: -136.443368 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -422.520394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.520394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.520394 (E_RNA) where: Base-Base interactions energy: -293.579 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.378 local terms energy: -128.563628 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -39.826 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -431.329835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.329835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.329835 (E_RNA) where: Base-Base interactions energy: -294.232 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.491 local terms energy: -136.607423 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -37.700 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -391.201460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.201460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.201460 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.788 local terms energy: -129.227026 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -348.223389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.223389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.223389 (E_RNA) where: Base-Base interactions energy: -231.310 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.193 local terms energy: -116.720007 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -193.483840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.483840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.483840 (E_RNA) where: Base-Base interactions energy: -111.421 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.227 local terms energy: -81.836087 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -14.119 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -260.721737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.721737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.721737 (E_RNA) where: Base-Base interactions energy: -161.629 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.097 local terms energy: -98.995403 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -136.533691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.533691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.533691 (E_RNA) where: Base-Base interactions energy: -70.009 where: short stacking energy: -40.142 Base-Backbone interact. energy: 0.441 local terms energy: -66.965432 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -457.639339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.639339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.639339 (E_RNA) where: Base-Base interactions energy: -310.634 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.017 local terms energy: -146.988216 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -447.057802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.057802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.057802 (E_RNA) where: Base-Base interactions energy: -301.556 where: short stacking energy: -131.453 Base-Backbone interact. energy: 0.892 local terms energy: -146.393677 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -39.601 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -416.357732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.357732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.357732 (E_RNA) where: Base-Base interactions energy: -277.739 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.413 local terms energy: -138.205982 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -422.036657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.036657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.036657 (E_RNA) where: Base-Base interactions energy: -287.303 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.015 local terms energy: -134.718809 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.860 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -398.606797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.606797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.606797 (E_RNA) where: Base-Base interactions energy: -270.252 where: short stacking energy: -114.604 Base-Backbone interact. energy: -0.273 local terms energy: -128.082005 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -383.789089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789089 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -103.519 Base-Backbone interact. energy: 0.187 local terms energy: -131.407538 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -14.756 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -365.443462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.443462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.443462 (E_RNA) where: Base-Base interactions energy: -252.714 where: short stacking energy: -103.353 Base-Backbone interact. energy: -1.286 local terms energy: -111.444157 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -264.876749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.876749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.876749 (E_RNA) where: Base-Base interactions energy: -159.045 where: short stacking energy: -85.172 Base-Backbone interact. energy: -0.204 local terms energy: -105.628577 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -165.139767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.139767 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -39.360 Base-Backbone interact. energy: -0.043 local terms energy: -84.957334 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -122.811368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.811368 (E_RNA) where: Base-Base interactions energy: -53.595 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.362 local terms energy: -68.854987 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: 8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -446.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016538 (E_RNA) where: Base-Base interactions energy: -298.868 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.560 local terms energy: -146.588263 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -445.563964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.563964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.563964 (E_RNA) where: Base-Base interactions energy: -304.599 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.409 local terms energy: -140.555919 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -40.097 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -414.952973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.952973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.952973 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.712 local terms energy: -141.676555 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -41.552 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -421.790185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.790185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.790185 (E_RNA) where: Base-Base interactions energy: -277.958 where: short stacking energy: -134.514 Base-Backbone interact. energy: -1.010 local terms energy: -142.821978 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -387.641633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.641633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.641633 (E_RNA) where: Base-Base interactions energy: -261.710 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.367 local terms energy: -125.565280 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -376.979657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.979657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.979657 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -110.277 Base-Backbone interact. energy: -0.155 local terms energy: -123.306742 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -383.307689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.307689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.307689 (E_RNA) where: Base-Base interactions energy: -259.626 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.161 local terms energy: -123.520115 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -263.664217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.664217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.664217 (E_RNA) where: Base-Base interactions energy: -160.956 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.890 local terms energy: -101.817534 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -14.677 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -125.478187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.478187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.478187 (E_RNA) where: Base-Base interactions energy: -43.228 where: short stacking energy: -40.360 Base-Backbone interact. energy: -1.615 local terms energy: -80.635763 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -13.595 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -124.715051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.715051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.715051 (E_RNA) where: Base-Base interactions energy: -47.996 where: short stacking energy: -39.906 Base-Backbone interact. energy: 0.591 local terms energy: -77.309648 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: 5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -426.739471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.739471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.739471 (E_RNA) where: Base-Base interactions energy: -280.074 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.100 local terms energy: -146.564903 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.092 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -450.903482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.903482 (E_RNA) where: Base-Base interactions energy: -310.519 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.966 local terms energy: -139.418410 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -413.186412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.186412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.186412 (E_RNA) where: Base-Base interactions energy: -278.911 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.049 local terms energy: -134.226401 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -400.629172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.629172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.629172 (E_RNA) where: Base-Base interactions energy: -268.157 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.077 local terms energy: -132.395050 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -411.302116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.302116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302116 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.248 local terms energy: -139.648670 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -35.695 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -382.348666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.348666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.348666 (E_RNA) where: Base-Base interactions energy: -260.364 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.118 local terms energy: -121.866790 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -369.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.848102 (E_RNA) where: Base-Base interactions energy: -247.846 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.347 local terms energy: -121.655095 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -247.860832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.860832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.860832 (E_RNA) where: Base-Base interactions energy: -144.212 where: short stacking energy: -74.015 Base-Backbone interact. energy: -0.070 local terms energy: -103.577999 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -20.833 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -134.214016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.214016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.214016 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -55.785 Base-Backbone interact. energy: 1.347 local terms energy: -79.776474 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -118.994153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.994153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.994153 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -31.024 Base-Backbone interact. energy: -1.545 local terms energy: -68.925363 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -3.927 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -452.426695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.426695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.426695 (E_RNA) where: Base-Base interactions energy: -298.659 where: short stacking energy: -133.568 Base-Backbone interact. energy: -1.611 local terms energy: -152.156601 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -405.302375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.302375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.302375 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -118.629 Base-Backbone interact. energy: 0.024 local terms energy: -138.493544 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -410.002206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.002206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.002206 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -132.554 Base-Backbone interact. energy: -0.118 local terms energy: -137.069626 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -34.946 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: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -404.453990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.453990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453990 (E_RNA) where: Base-Base interactions energy: -277.300 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.526 local terms energy: -126.627667 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -33.171 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -430.160589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.160589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.160589 (E_RNA) where: Base-Base interactions energy: -287.793 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.009 local terms energy: -142.358165 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -41.200 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -391.347124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.347124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.347124 (E_RNA) where: Base-Base interactions energy: -264.765 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.039 local terms energy: -126.543791 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -355.987088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987088 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.174 local terms energy: -111.505975 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -21.103 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -258.603306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.603306 (E_RNA) where: Base-Base interactions energy: -160.740 where: short stacking energy: -77.269 Base-Backbone interact. energy: -0.215 local terms energy: -97.648480 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -19.375 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -128.628783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.628783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.628783 (E_RNA) where: Base-Base interactions energy: -52.623 where: short stacking energy: -45.496 Base-Backbone interact. energy: -0.909 local terms energy: -75.097350 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -123.119090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.119090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.119090 (E_RNA) where: Base-Base interactions energy: -43.506 where: short stacking energy: -43.959 Base-Backbone interact. energy: 0.214 local terms energy: -79.826869 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -15.156 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -456.095421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.095421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.095421 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.787 local terms energy: -148.666237 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.918 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: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -431.158753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.158753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.158753 (E_RNA) where: Base-Base interactions energy: -284.683 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.010 local terms energy: -146.465774 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -416.822131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.822131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822131 (E_RNA) where: Base-Base interactions energy: -284.162 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.899 local terms energy: -131.760984 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -421.829504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.829504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.829504 (E_RNA) where: Base-Base interactions energy: -283.312 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.604 local terms energy: -137.913330 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -396.765828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.765828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.765828 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -124.930 Base-Backbone interact. energy: -0.086 local terms energy: -121.738711 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -400.756116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.756116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.756116 (E_RNA) where: Base-Base interactions energy: -281.191 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.678 local terms energy: -118.886495 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -381.436907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.436907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.436907 (E_RNA) where: Base-Base interactions energy: -258.678 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.670 local terms energy: -122.088313 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -30.886 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -269.415436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.415436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.415436 (E_RNA) where: Base-Base interactions energy: -168.116 where: short stacking energy: -79.972 Base-Backbone interact. energy: -1.000 local terms energy: -100.299257 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -152.837195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.837195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.837195 (E_RNA) where: Base-Base interactions energy: -71.187 where: short stacking energy: -46.794 Base-Backbone interact. energy: 2.220 local terms energy: -83.870527 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -126.910259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.910259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.910259 (E_RNA) where: Base-Base interactions energy: -45.970 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.248 local terms energy: -80.691934 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -448.096498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.096498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.096498 (E_RNA) where: Base-Base interactions energy: -294.146 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.821 local terms energy: -153.130271 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -456.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.857862 (E_RNA) where: Base-Base interactions energy: -314.426 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.758 local terms energy: -141.674415 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -417.996833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.996833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.996833 (E_RNA) where: Base-Base interactions energy: -287.274 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.066 local terms energy: -130.656347 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -34.154 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -421.184963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.184963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.184963 (E_RNA) where: Base-Base interactions energy: -290.120 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.588 local terms energy: -130.477377 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -396.049326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.049326 (E_RNA) where: Base-Base interactions energy: -265.746 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.091 local terms energy: -130.211988 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -400.889481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.889481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.889481 (E_RNA) where: Base-Base interactions energy: -277.465 where: short stacking energy: -132.456 Base-Backbone interact. energy: 1.377 local terms energy: -124.801875 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -372.368029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.368029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368029 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.265 local terms energy: -113.582219 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -270.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.844133 (E_RNA) where: Base-Base interactions energy: -162.467 where: short stacking energy: -76.606 Base-Backbone interact. energy: -2.781 local terms energy: -105.595939 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -138.498404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.498404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.498404 (E_RNA) where: Base-Base interactions energy: -52.474 where: short stacking energy: -34.089 Base-Backbone interact. energy: -0.173 local terms energy: -85.851305 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.941 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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -118.471797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.471797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.471797 (E_RNA) where: Base-Base interactions energy: -32.279 where: short stacking energy: -29.186 Base-Backbone interact. energy: 0.013 local terms energy: -86.205820 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -440.375273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.375273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375273 (E_RNA) where: Base-Base interactions energy: -288.738 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.010 local terms energy: -151.626572 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -40.639 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -446.685168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.685168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.685168 (E_RNA) where: Base-Base interactions energy: -308.853 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.229 local terms energy: -137.603827 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -38.346 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -407.132945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.132945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.132945 (E_RNA) where: Base-Base interactions energy: -271.533 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.455 local terms energy: -135.145481 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -407.501387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.501387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.501387 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -126.704 Base-Backbone interact. energy: -1.038 local terms energy: -135.957785 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -417.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.235894 (E_RNA) where: Base-Base interactions energy: -274.415 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.023 local terms energy: -142.798713 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -15.052 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -382.222106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.222106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.222106 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.220 local terms energy: -120.483234 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -31.406 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -380.430522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.430522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.430522 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.329 local terms energy: -120.677304 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -289.959654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.959654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.959654 (E_RNA) where: Base-Base interactions energy: -174.793 where: short stacking energy: -93.113 Base-Backbone interact. energy: -1.491 local terms energy: -113.675032 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -136.080796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.080796 (E_RNA) where: Base-Base interactions energy: -59.658 where: short stacking energy: -43.896 Base-Backbone interact. energy: -0.841 local terms energy: -75.581977 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -121.493848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.493848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.493848 (E_RNA) where: Base-Base interactions energy: -41.664 where: short stacking energy: -37.145 Base-Backbone interact. energy: -0.190 local terms energy: -79.639753 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: 5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -457.379999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.379999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.379999 (E_RNA) where: Base-Base interactions energy: -304.824 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.008 local terms energy: -152.547886 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -442.916225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.916225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.916225 (E_RNA) where: Base-Base interactions energy: -297.432 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.635 local terms energy: -144.849097 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.760 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: 262 Temperature: 1.000000 Total energy: -407.395766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.395766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.395766 (E_RNA) where: Base-Base interactions energy: -272.684 where: short stacking energy: -129.968 Base-Backbone interact. energy: -0.073 local terms energy: -134.638727 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -32.766 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -416.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.209357 (E_RNA) where: Base-Base interactions energy: -273.800 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.354 local terms energy: -142.055201 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -25.573 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -401.131561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.131561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.131561 (E_RNA) where: Base-Base interactions energy: -268.154 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.579 local terms energy: -132.398470 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -38.382 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -401.593647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.593647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.593647 (E_RNA) where: Base-Base interactions energy: -274.078 where: short stacking energy: -123.278 Base-Backbone interact. energy: -1.217 local terms energy: -126.298121 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -381.366785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.366785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366785 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.092 local terms energy: -112.807637 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -276.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.635010 (E_RNA) where: Base-Base interactions energy: -175.775 where: short stacking energy: -79.716 Base-Backbone interact. energy: 0.139 local terms energy: -100.999109 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -21.679 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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -133.937679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.937679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.937679 (E_RNA) where: Base-Base interactions energy: -47.592 where: short stacking energy: -39.155 Base-Backbone interact. energy: 0.003 local terms energy: -86.347906 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -119.863809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.863809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.863809 (E_RNA) where: Base-Base interactions energy: -45.303 where: short stacking energy: -37.223 Base-Backbone interact. energy: -0.612 local terms energy: -73.948726 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -453.728812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.728812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.728812 (E_RNA) where: Base-Base interactions energy: -310.748 where: short stacking energy: -130.339 Base-Backbone interact. energy: 1.047 local terms energy: -144.027666 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -440.894729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.894729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.894729 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.172 local terms energy: -141.293167 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -38.932 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: 263 Temperature: 1.000000 Total energy: -417.171773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.171773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.171773 (E_RNA) where: Base-Base interactions energy: -284.021 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.029 local terms energy: -133.122280 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -416.634803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.634803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.634803 (E_RNA) where: Base-Base interactions energy: -281.435 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.064 local terms energy: -135.134977 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -393.539021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539021 (E_RNA) where: Base-Base interactions energy: -275.193 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.475 local terms energy: -117.870754 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -378.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277676 (E_RNA) where: Base-Base interactions energy: -264.269 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.176 local terms energy: -113.833220 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -393.283805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.283805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.283805 (E_RNA) where: Base-Base interactions energy: -274.603 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.041 local terms energy: -118.639614 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -33.092 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -280.255630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.255630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.255630 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.419 local terms energy: -102.470849 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.835 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -141.085130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.085130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.085130 (E_RNA) where: Base-Base interactions energy: -53.220 where: short stacking energy: -32.927 Base-Backbone interact. energy: -0.346 local terms energy: -87.519241 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -125.499075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.499075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.499075 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -52.602 Base-Backbone interact. energy: -0.480 local terms energy: -72.417709 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -457.517846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.517846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517846 (E_RNA) where: Base-Base interactions energy: -314.012 where: short stacking energy: -136.167 Base-Backbone interact. energy: 0.889 local terms energy: -144.394700 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -446.470147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.470147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.470147 (E_RNA) where: Base-Base interactions energy: -311.253 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.010 local terms energy: -135.206678 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -439.257655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.257655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.257655 (E_RNA) where: Base-Base interactions energy: -295.767 where: short stacking energy: -142.914 Base-Backbone interact. energy: 0.828 local terms energy: -144.319011 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -41.185 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -405.326223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.326223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326223 (E_RNA) where: Base-Base interactions energy: -277.680 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.182 local terms energy: -127.464261 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -30.722 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: 264 Temperature: 1.100000 Total energy: -404.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.943881 (E_RNA) where: Base-Base interactions energy: -280.799 where: short stacking energy: -126.096 Base-Backbone interact. energy: -0.084 local terms energy: -124.061163 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -35.579 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -365.937984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.937984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.937984 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.178 local terms energy: -120.697951 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -367.593431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.593431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.593431 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.655 local terms energy: -124.731355 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -274.675068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.675068 (E_RNA) where: Base-Base interactions energy: -172.364 where: short stacking energy: -80.731 Base-Backbone interact. energy: -1.073 local terms energy: -101.237638 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -129.687016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.687016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.687016 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -30.938 Base-Backbone interact. energy: -0.274 local terms energy: -88.554281 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -12.979 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -139.641575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.641575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.641575 (E_RNA) where: Base-Base interactions energy: -46.874 where: short stacking energy: -46.874 Base-Backbone interact. energy: -0.408 local terms energy: -92.359683 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -452.856832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.856832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.856832 (E_RNA) where: Base-Base interactions energy: -311.577 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.793 local terms energy: -140.486592 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -34.639 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -448.156050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.156050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.156050 (E_RNA) where: Base-Base interactions energy: -303.097 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.271 local terms energy: -144.787828 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -429.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.248792 (E_RNA) where: Base-Base interactions energy: -291.344 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.028 local terms energy: -137.876383 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -399.935269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935269 (E_RNA) where: Base-Base interactions energy: -268.682 where: short stacking energy: -123.773 Base-Backbone interact. energy: -0.123 local terms energy: -131.130907 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -38.964 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -409.670085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.670085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.670085 (E_RNA) where: Base-Base interactions energy: -277.155 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.069 local terms energy: -132.446202 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.637 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -399.076971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.076971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076971 (E_RNA) where: Base-Base interactions energy: -270.948 where: short stacking energy: -118.924 Base-Backbone interact. energy: 0.530 local terms energy: -128.658609 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -385.242077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.242077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242077 (E_RNA) where: Base-Base interactions energy: -260.332 where: short stacking energy: -125.366 Base-Backbone interact. energy: -0.026 local terms energy: -124.883966 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.053 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -149.418065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.418065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.418065 (E_RNA) where: Base-Base interactions energy: -72.069 where: short stacking energy: -51.341 Base-Backbone interact. energy: 0.037 local terms energy: -77.386085 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -213.447883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.447883 (E_RNA) where: Base-Base interactions energy: -121.582 where: short stacking energy: -65.999 Base-Backbone interact. energy: -0.502 local terms energy: -91.363755 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -10.500 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -118.195151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.195151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.195151 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -24.799 Base-Backbone interact. energy: -0.121 local terms energy: -83.492824 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -4.218 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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -458.230774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.230774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.230774 (E_RNA) where: Base-Base interactions energy: -309.816 where: short stacking energy: -144.157 Base-Backbone interact. energy: -1.339 local terms energy: -147.075407 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -447.651406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.651406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.651406 (E_RNA) where: Base-Base interactions energy: -308.021 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.108 local terms energy: -139.522872 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -424.072222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.072222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.072222 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.632 local terms energy: -142.011615 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -389.424463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.424463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.424463 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.260 local terms energy: -129.849187 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -409.792766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.792766 (E_RNA) where: Base-Base interactions energy: -279.652 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.212 local terms energy: -129.928800 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -381.884463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.884463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.884463 (E_RNA) where: Base-Base interactions energy: -256.339 where: short stacking energy: -115.900 Base-Backbone interact. energy: 2.220 local terms energy: -127.764960 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -369.506194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.506194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.506194 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -109.375 Base-Backbone interact. energy: -0.116 local terms energy: -113.995222 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -133.413289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.413289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.413289 (E_RNA) where: Base-Base interactions energy: -58.486 where: short stacking energy: -46.020 Base-Backbone interact. energy: -0.212 local terms energy: -74.715027 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: 6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -196.677324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.677324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.677324 (E_RNA) where: Base-Base interactions energy: -105.915 where: short stacking energy: -59.904 Base-Backbone interact. energy: -0.094 local terms energy: -90.669048 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -14.891 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -124.007492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.007492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.007492 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.775 local terms energy: -76.694051 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -451.364922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.364922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.364922 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.210 local terms energy: -146.305344 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -447.215372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.215372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.215372 (E_RNA) where: Base-Base interactions energy: -304.471 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.537 local terms energy: -142.207678 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -435.306639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.306639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.306639 (E_RNA) where: Base-Base interactions energy: -294.409 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.973 local terms energy: -139.924409 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -402.209096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.209096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.209096 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.031 local terms energy: -141.481086 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -394.550407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.550407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.550407 (E_RNA) where: Base-Base interactions energy: -264.913 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.214 local terms energy: -129.422991 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -388.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.111564 (E_RNA) where: Base-Base interactions energy: -256.958 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.100 local terms energy: -131.054259 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -31.766 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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -377.518858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518858 (E_RNA) where: Base-Base interactions energy: -244.406 where: short stacking energy: -118.484 Base-Backbone interact. energy: 0.404 local terms energy: -133.516918 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -155.723734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.723734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.723734 (E_RNA) where: Base-Base interactions energy: -64.632 where: short stacking energy: -64.112 Base-Backbone interact. energy: 0.845 local terms energy: -91.936670 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -10.481 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -159.321372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.321372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.321372 (E_RNA) where: Base-Base interactions energy: -66.218 where: short stacking energy: -62.787 Base-Backbone interact. energy: 0.158 local terms energy: -93.261459 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -143.609543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.609543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.609543 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.437 local terms energy: -74.008138 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -458.596184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.596184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.596184 (E_RNA) where: Base-Base interactions energy: -321.926 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.049 local terms energy: -136.622038 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -453.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.972809 (E_RNA) where: Base-Base interactions energy: -307.535 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.008 local terms energy: -146.429392 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -417.247526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.247526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.247526 (E_RNA) where: Base-Base interactions energy: -294.754 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.836 local terms energy: -121.657856 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -408.934352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.934352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.934352 (E_RNA) where: Base-Base interactions energy: -274.539 where: short stacking energy: -119.015 Base-Backbone interact. energy: 0.100 local terms energy: -134.495982 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.790 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: 268 Temperature: 1.100000 Total energy: -386.646324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.646324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.646324 (E_RNA) where: Base-Base interactions energy: -249.266 where: short stacking energy: -108.617 Base-Backbone interact. energy: 0.881 local terms energy: -138.262234 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -31.038 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -382.362321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.362321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362321 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.011 local terms energy: -124.110621 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -372.772978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.772978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.772978 (E_RNA) where: Base-Base interactions energy: -249.092 where: short stacking energy: -105.204 Base-Backbone interact. energy: 0.912 local terms energy: -124.592709 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -145.725815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.725815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.725815 (E_RNA) where: Base-Base interactions energy: -62.059 where: short stacking energy: -54.981 Base-Backbone interact. energy: -0.385 local terms energy: -83.281696 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -149.502022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.502022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.502022 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -56.212 Base-Backbone interact. energy: -0.542 local terms energy: -78.952810 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -2.589 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -117.934867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.934867 (E_RNA) where: Base-Base interactions energy: -37.722 where: short stacking energy: -33.466 Base-Backbone interact. energy: -0.327 local terms energy: -79.885643 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -463.583653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.583653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.583653 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.024 local terms energy: -142.975753 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -451.373102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.373102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.373102 (E_RNA) where: Base-Base interactions energy: -299.174 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.042 local terms energy: -152.157061 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -427.734615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.734615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.734615 (E_RNA) where: Base-Base interactions energy: -293.162 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.302 local terms energy: -134.270454 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -415.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.868501 (E_RNA) where: Base-Base interactions energy: -274.465 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.092 local terms energy: -141.311662 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -43.149 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -416.240569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.240569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.240569 (E_RNA) where: Base-Base interactions energy: -280.581 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.001 local terms energy: -135.659167 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -388.244299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.244299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.244299 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.033 local terms energy: -129.604880 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -34.528 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -373.141537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.141537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.141537 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.023 local terms energy: -124.126836 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -28.561 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: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -140.430250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.430250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.430250 (E_RNA) where: Base-Base interactions energy: -53.712 where: short stacking energy: -52.239 Base-Backbone interact. energy: -0.724 local terms energy: -85.994670 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -148.012944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.012944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.012944 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -40.838 Base-Backbone interact. energy: -0.227 local terms energy: -93.176497 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -135.387415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.387415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.387415 (E_RNA) where: Base-Base interactions energy: -48.057 where: short stacking energy: -46.050 Base-Backbone interact. energy: 1.400 local terms energy: -88.730164 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -459.930799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.930799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.930799 (E_RNA) where: Base-Base interactions energy: -321.439 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.138 local terms energy: -138.353387 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -451.030513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.030513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.030513 (E_RNA) where: Base-Base interactions energy: -301.677 where: short stacking energy: -132.921 Base-Backbone interact. energy: -0.325 local terms energy: -149.028416 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -44.712 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -417.661208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.661208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.661208 (E_RNA) where: Base-Base interactions energy: -280.226 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.359 local terms energy: -137.076343 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -407.621951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.621951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.621951 (E_RNA) where: Base-Base interactions energy: -273.462 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.086 local terms energy: -134.074262 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -415.289558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.289558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.289558 (E_RNA) where: Base-Base interactions energy: -279.534 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.008 local terms energy: -135.748240 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -41.363 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: 270 Temperature: 1.150000 Total energy: -388.598671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.598671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.598671 (E_RNA) where: Base-Base interactions energy: -271.707 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.290 local terms energy: -116.600841 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -365.160551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.160551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.160551 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -99.115 Base-Backbone interact. energy: -1.330 local terms energy: -116.374414 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -24.627 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -157.107130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.107130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.107130 (E_RNA) where: Base-Base interactions energy: -70.127 where: short stacking energy: -33.398 Base-Backbone interact. energy: -0.568 local terms energy: -86.411785 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -2.611 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -129.112762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.112762 (E_RNA) where: Base-Base interactions energy: -48.067 where: short stacking energy: -44.710 Base-Backbone interact. energy: -1.150 local terms energy: -79.895571 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -3.070 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -140.708463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.708463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.708463 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.149 local terms energy: -93.359249 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: 2.264 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -436.636574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.636574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.636574 (E_RNA) where: Base-Base interactions energy: -298.928 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.095 local terms energy: -137.613501 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -36.989 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -439.166241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.166241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.166241 (E_RNA) where: Base-Base interactions energy: -297.697 where: short stacking energy: -122.031 Base-Backbone interact. energy: 0.613 local terms energy: -142.081865 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -407.353812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.353812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.353812 (E_RNA) where: Base-Base interactions energy: -277.342 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.105 local terms energy: -129.906752 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -425.752301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.752301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.752301 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.037 local terms energy: -140.146092 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -405.763269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.763269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.763269 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.013 local terms energy: -132.042306 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -394.606127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.606127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.606127 (E_RNA) where: Base-Base interactions energy: -259.811 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.049 local terms energy: -134.746036 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -37.016 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -377.920661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.920661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.920661 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -119.407 Base-Backbone interact. energy: 0.428 local terms energy: -122.666786 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -164.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.034422 (E_RNA) where: Base-Base interactions energy: -82.268 where: short stacking energy: -44.718 Base-Backbone interact. energy: -0.395 local terms energy: -81.370672 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -141.177054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.177054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.177054 (E_RNA) where: Base-Base interactions energy: -75.739 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.442 local terms energy: -64.995882 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -137.365148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.365148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.365148 (E_RNA) where: Base-Base interactions energy: -50.986 where: short stacking energy: -34.319 Base-Backbone interact. energy: -0.356 local terms energy: -86.023195 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -441.066606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.066606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.066606 (E_RNA) where: Base-Base interactions energy: -302.510 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.477 local terms energy: -138.079704 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -39.628 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -441.842753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.842753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.842753 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -135.988 Base-Backbone interact. energy: 0.262 local terms energy: -142.022971 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -431.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.524091 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.019 local terms energy: -141.868336 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -39.912 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -403.988954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.988954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.988954 (E_RNA) where: Base-Base interactions energy: -271.180 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.174 local terms energy: -132.634716 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -403.678054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.678054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.678054 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.008 local terms energy: -141.974462 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -37.039 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -376.715365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.715365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.715365 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -121.434 Base-Backbone interact. energy: -1.279 local terms energy: -121.009491 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -382.004604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.004604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.004604 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -126.849 Base-Backbone interact. energy: -0.020 local terms energy: -122.298759 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -195.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.292106 (E_RNA) where: Base-Base interactions energy: -99.394 where: short stacking energy: -55.646 Base-Backbone interact. energy: -0.544 local terms energy: -95.354002 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -136.464524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.464524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.464524 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.278 local terms energy: -85.249354 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -5.384 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -130.335585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.335585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.335585 (E_RNA) where: Base-Base interactions energy: -49.091 where: short stacking energy: -47.934 Base-Backbone interact. energy: -0.081 local terms energy: -81.163540 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -450.372346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.372346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.372346 (E_RNA) where: Base-Base interactions energy: -308.438 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.129 local terms energy: -141.804478 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -43.035 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -443.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.909682 (E_RNA) where: Base-Base interactions energy: -306.256 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.574 local terms energy: -137.080010 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -426.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.539043 (E_RNA) where: Base-Base interactions energy: -286.696 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.010 local terms energy: -139.833129 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -38.688 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -420.494601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.494601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.494601 (E_RNA) where: Base-Base interactions energy: -286.525 where: short stacking energy: -121.106 Base-Backbone interact. energy: 1.133 local terms energy: -135.103212 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -390.997493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.997493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997493 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.105 local terms energy: -120.980021 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -32.677 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -383.926043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.926043 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -112.996 Base-Backbone interact. energy: -0.124 local terms energy: -130.478853 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -353.076367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.076367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.076367 (E_RNA) where: Base-Base interactions energy: -235.329 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.041 local terms energy: -117.706674 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -186.363959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.363959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.363959 (E_RNA) where: Base-Base interactions energy: -100.984 where: short stacking energy: -60.709 Base-Backbone interact. energy: 1.935 local terms energy: -87.314350 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -8.405 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -139.652676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.652676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.652676 (E_RNA) where: Base-Base interactions energy: -47.109 where: short stacking energy: -35.657 Base-Backbone interact. energy: 0.401 local terms energy: -92.944223 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -10.029 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -116.163022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.163022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.163022 (E_RNA) where: Base-Base interactions energy: -40.342 where: short stacking energy: -34.517 Base-Backbone interact. energy: -0.325 local terms energy: -75.496329 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -1.445 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -451.261568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.261568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261568 (E_RNA) where: Base-Base interactions energy: -310.762 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.080 local terms energy: -140.419364 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -452.927269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.927269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.927269 (E_RNA) where: Base-Base interactions energy: -307.746 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.567 local terms energy: -144.614413 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -409.317960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.317960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317960 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.062 local terms energy: -136.555754 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -39.238 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -413.456498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.456498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.456498 (E_RNA) where: Base-Base interactions energy: -275.602 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.550 local terms energy: -137.304181 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -402.024325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.024325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.024325 (E_RNA) where: Base-Base interactions energy: -279.836 where: short stacking energy: -128.746 Base-Backbone interact. energy: -0.098 local terms energy: -122.090848 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -391.531249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.531249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.531249 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -124.949 Base-Backbone interact. energy: 1.354 local terms energy: -133.750010 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -32.781 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -370.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.820277 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.423 local terms energy: -116.185656 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -142.709571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.709571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.709571 (E_RNA) where: Base-Base interactions energy: -59.264 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.109 local terms energy: -83.336171 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -139.475886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.475886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.475886 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -47.034 Base-Backbone interact. energy: 0.112 local terms energy: -92.050313 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -131.002663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.002663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.002663 (E_RNA) where: Base-Base interactions energy: -57.652 where: short stacking energy: -34.294 Base-Backbone interact. energy: -2.305 local terms energy: -71.045010 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 7.599 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -443.341146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.341146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.341146 (E_RNA) where: Base-Base interactions energy: -304.862 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.049 local terms energy: -138.429429 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -35.798 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: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -449.199746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.199746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.199746 (E_RNA) where: Base-Base interactions energy: -307.258 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.527 local terms energy: -141.414431 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -408.656830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.656830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.656830 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.791 local terms energy: -136.421821 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -33.489 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -405.763768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.763768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.763768 (E_RNA) where: Base-Base interactions energy: -276.787 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.237 local terms energy: -128.740071 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -408.132785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.132785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.132785 (E_RNA) where: Base-Base interactions energy: -273.814 where: short stacking energy: -122.539 Base-Backbone interact. energy: 0.881 local terms energy: -135.199863 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -36.605 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: 275 Temperature: 1.150000 Total energy: -367.884925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.884925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.884925 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.671 local terms energy: -122.850689 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -31.243 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: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -393.844653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.844653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.844653 (E_RNA) where: Base-Base interactions energy: -264.724 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.346 local terms energy: -128.774790 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -150.293305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.293305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.293305 (E_RNA) where: Base-Base interactions energy: -66.242 where: short stacking energy: -53.109 Base-Backbone interact. energy: -0.099 local terms energy: -83.952433 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -149.663290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.663290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.663290 (E_RNA) where: Base-Base interactions energy: -68.935 where: short stacking energy: -46.432 Base-Backbone interact. energy: -0.426 local terms energy: -80.302663 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -121.709108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.709108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.709108 (E_RNA) where: Base-Base interactions energy: -39.682 where: short stacking energy: -32.294 Base-Backbone interact. energy: -0.231 local terms energy: -81.795824 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -451.425751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.425751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425751 (E_RNA) where: Base-Base interactions energy: -308.573 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.009 local terms energy: -142.843644 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -38.893 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: 276 Temperature: 0.950000 Total energy: -438.890194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.890194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.890194 (E_RNA) where: Base-Base interactions energy: -306.944 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.598 local terms energy: -131.348184 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -415.197670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.197670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.197670 (E_RNA) where: Base-Base interactions energy: -277.679 where: short stacking energy: -129.883 Base-Backbone interact. energy: -0.066 local terms energy: -137.452599 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -398.160343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.160343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.160343 (E_RNA) where: Base-Base interactions energy: -271.846 where: short stacking energy: -111.377 Base-Backbone interact. energy: -0.721 local terms energy: -125.593043 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -406.430634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.430634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.430634 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -126.135 Base-Backbone interact. energy: -1.193 local terms energy: -123.621648 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -387.039409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.039409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.039409 (E_RNA) where: Base-Base interactions energy: -255.457 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.269 local terms energy: -131.313324 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -383.857085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857085 (E_RNA) where: Base-Base interactions energy: -255.382 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.233 local terms energy: -128.242057 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -150.917865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.917865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917865 (E_RNA) where: Base-Base interactions energy: -58.866 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.341 local terms energy: -91.710247 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -2.017 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -129.091146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.091146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.091146 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.421 local terms energy: -81.245457 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -6.345 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -120.333478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.333478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.333478 (E_RNA) where: Base-Base interactions energy: -41.498 where: short stacking energy: -40.277 Base-Backbone interact. energy: -0.541 local terms energy: -78.294607 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -449.501580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.501580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.501580 (E_RNA) where: Base-Base interactions energy: -303.721 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.651 local terms energy: -145.129487 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -418.291415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.291415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.291415 (E_RNA) where: Base-Base interactions energy: -285.074 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.020 local terms energy: -133.197868 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.775 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: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -429.925221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.925221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.925221 (E_RNA) where: Base-Base interactions energy: -287.213 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.303 local terms energy: -142.409042 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -421.027199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.027199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.027199 (E_RNA) where: Base-Base interactions energy: -290.177 where: short stacking energy: -126.406 Base-Backbone interact. energy: -1.296 local terms energy: -129.554302 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -388.266905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.266905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.266905 (E_RNA) where: Base-Base interactions energy: -254.284 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.135 local terms energy: -133.847880 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -403.152407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.152407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.152407 (E_RNA) where: Base-Base interactions energy: -272.498 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.643 local terms energy: -130.010731 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -372.366975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.366975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.366975 (E_RNA) where: Base-Base interactions energy: -255.508 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.081 local terms energy: -116.777468 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -145.781534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.781534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.781534 (E_RNA) where: Base-Base interactions energy: -61.176 where: short stacking energy: -52.226 Base-Backbone interact. energy: 0.151 local terms energy: -84.757267 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -5.348 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -136.940579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.940579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.940579 (E_RNA) where: Base-Base interactions energy: -60.629 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.183 local terms energy: -76.128024 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: 8.208 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -123.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.174254 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -35.085 Base-Backbone interact. energy: -0.277 local terms energy: -82.475642 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -452.793830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.793830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.793830 (E_RNA) where: Base-Base interactions energy: -301.392 where: short stacking energy: -133.590 Base-Backbone interact. energy: -1.838 local terms energy: -149.564327 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -425.506465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.506465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.506465 (E_RNA) where: Base-Base interactions energy: -285.178 where: short stacking energy: -137.979 Base-Backbone interact. energy: 0.875 local terms energy: -141.203290 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -42.710 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -426.444510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.444510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.444510 (E_RNA) where: Base-Base interactions energy: -283.393 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.006 local terms energy: -143.046268 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -415.506924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.506924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.506924 (E_RNA) where: Base-Base interactions energy: -284.409 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.006 local terms energy: -131.091152 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -421.552411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.552411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.552411 (E_RNA) where: Base-Base interactions energy: -292.804 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.856 local terms energy: -127.893258 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.097 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -381.192125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.192125 (E_RNA) where: Base-Base interactions energy: -258.571 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.969 local terms energy: -121.651885 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -385.553598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.553598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553598 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -112.555 Base-Backbone interact. energy: 0.266 local terms energy: -127.426700 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -33.727 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -167.318365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.318365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.318365 (E_RNA) where: Base-Base interactions energy: -67.885 where: short stacking energy: -66.839 Base-Backbone interact. energy: 0.561 local terms energy: -99.993843 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -17.724 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -122.822462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.822462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.822462 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -44.563 Base-Backbone interact. energy: 0.883 local terms energy: -76.026210 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -121.784953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.784953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.784953 (E_RNA) where: Base-Base interactions energy: -45.282 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.806 local terms energy: -75.696186 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -0.285 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -450.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607235 (E_RNA) where: Base-Base interactions energy: -304.007 where: short stacking energy: -137.991 Base-Backbone interact. energy: -1.480 local terms energy: -145.120172 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -440.389329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.389329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.389329 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.187 local terms energy: -140.564945 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -407.953568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.953568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.953568 (E_RNA) where: Base-Base interactions energy: -266.162 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.676 local terms energy: -141.115658 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -40.747 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -440.532543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.532543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.532543 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.009 local terms energy: -127.465952 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -36.768 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -411.252241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.252241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.252241 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -136.126 Base-Backbone interact. energy: 0.233 local terms energy: -133.260458 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -368.018363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.018363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.018363 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -114.587 Base-Backbone interact. energy: -0.875 local terms energy: -114.878538 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -363.309003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.309003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.309003 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.445 local terms energy: -123.676524 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -141.177535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.177535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.177535 (E_RNA) where: Base-Base interactions energy: -55.535 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.238 local terms energy: -85.405129 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -136.770978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.770978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.770978 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.118 local terms energy: -93.577023 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -122.038099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.038099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.038099 (E_RNA) where: Base-Base interactions energy: -49.759 where: short stacking energy: -37.835 Base-Backbone interact. energy: 0.803 local terms energy: -73.082471 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: 3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -449.098389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.098389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.098389 (E_RNA) where: Base-Base interactions energy: -304.940 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.691 local terms energy: -143.467937 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.400 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -456.372785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.372785 (E_RNA) where: Base-Base interactions energy: -307.416 where: short stacking energy: -130.298 Base-Backbone interact. energy: -0.540 local terms energy: -148.416512 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -21.602 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -431.601334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.601334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.601334 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -131.514 Base-Backbone interact. energy: -1.295 local terms energy: -139.218927 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -405.460477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.460477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.460477 (E_RNA) where: Base-Base interactions energy: -267.514 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.632 local terms energy: -137.314854 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -394.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.983631 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.615 local terms energy: -137.618394 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -34.270 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -374.957259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.957259 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.350 local terms energy: -115.236778 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -367.431153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.431153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.431153 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -108.088 Base-Backbone interact. energy: -0.204 local terms energy: -122.256723 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -139.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.715696 (E_RNA) where: Base-Base interactions energy: -65.786 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.459 local terms energy: -73.470594 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 1.263 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -135.159135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.159135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.159135 (E_RNA) where: Base-Base interactions energy: -51.197 where: short stacking energy: -41.724 Base-Backbone interact. energy: 3.643 local terms energy: -87.605285 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -117.763824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.763824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.763824 (E_RNA) where: Base-Base interactions energy: -49.844 where: short stacking energy: -42.972 Base-Backbone interact. energy: 1.172 local terms energy: -69.091728 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -1.614 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -452.194504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.194504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.194504 (E_RNA) where: Base-Base interactions energy: -305.542 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.153 local terms energy: -146.499555 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -43.934 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -452.430573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.430573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.430573 (E_RNA) where: Base-Base interactions energy: -304.309 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.017 local terms energy: -148.104518 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -431.091471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.091471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.091471 (E_RNA) where: Base-Base interactions energy: -297.306 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.102 local terms energy: -133.683920 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -40.998 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: 281 Temperature: 1.050000 Total energy: -405.698387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.698387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.698387 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -118.856 Base-Backbone interact. energy: -1.864 local terms energy: -139.879322 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -394.843403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.843403 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.680 local terms energy: -137.177478 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -389.256626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.256626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256626 (E_RNA) where: Base-Base interactions energy: -264.069 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.138 local terms energy: -125.049799 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -37.991 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -372.271681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.271681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.271681 (E_RNA) where: Base-Base interactions energy: -247.340 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.141 local terms energy: -124.791425 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -30.704 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -139.324944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.324944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.324944 (E_RNA) where: Base-Base interactions energy: -61.028 where: short stacking energy: -41.183 Base-Backbone interact. energy: 1.942 local terms energy: -80.238368 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: 0.830 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -155.281174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.281174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.281174 (E_RNA) where: Base-Base interactions energy: -60.445 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.174 local terms energy: -94.661343 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -118.636586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.636586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.636586 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -35.494 Base-Backbone interact. energy: -1.090 local terms energy: -77.727153 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: 4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -450.511148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.511148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.511148 (E_RNA) where: Base-Base interactions energy: -311.096 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.059 local terms energy: -139.356155 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.438 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -448.897682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.897682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897682 (E_RNA) where: Base-Base interactions energy: -302.955 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.124 local terms energy: -145.818911 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -444.967059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.967059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.967059 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.254 local terms energy: -146.119301 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -389.992638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.992638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.992638 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.145 local terms energy: -128.171746 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -395.188133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.188133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.188133 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.367 local terms energy: -139.525379 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.326 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: 282 Temperature: 1.150000 Total energy: -350.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.732233 (E_RNA) where: Base-Base interactions energy: -224.620 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.102 local terms energy: -126.009754 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -376.212150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.212150 (E_RNA) where: Base-Base interactions energy: -246.153 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.172 local terms energy: -129.887490 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -33.820 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -131.734384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.734384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.734384 (E_RNA) where: Base-Base interactions energy: -52.705 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.145 local terms energy: -78.883798 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: 2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -148.455249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.455249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.455249 (E_RNA) where: Base-Base interactions energy: -72.862 where: short stacking energy: -49.644 Base-Backbone interact. energy: -0.705 local terms energy: -74.888282 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: 3.860 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: 282 Temperature: 1.350000 Total energy: -158.026397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.026397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.026397 (E_RNA) where: Base-Base interactions energy: -72.945 where: short stacking energy: -35.367 Base-Backbone interact. energy: 0.077 local terms energy: -85.158647 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -467.834696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.834696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.834696 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.820 local terms energy: -147.632989 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -444.929174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.929174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.929174 (E_RNA) where: Base-Base interactions energy: -304.247 where: short stacking energy: -122.992 Base-Backbone interact. energy: -1.814 local terms energy: -138.868569 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.430 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -436.437459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.437459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.437459 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.140 local terms energy: -145.125440 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -43.526 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -400.031973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.031973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.031973 (E_RNA) where: Base-Base interactions energy: -263.915 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.023 local terms energy: -136.094050 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -386.954832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.954832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.954832 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.318 local terms energy: -135.722474 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.059 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -387.996447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.996447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.996447 (E_RNA) where: Base-Base interactions energy: -250.640 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.182 local terms energy: -137.174242 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -37.121 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -370.101885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.101885 (E_RNA) where: Base-Base interactions energy: -249.276 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.942 local terms energy: -119.884110 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -32.870 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -146.580809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.580809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.580809 (E_RNA) where: Base-Base interactions energy: -66.441 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.087 local terms energy: -80.051926 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -132.127324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.127324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.127324 (E_RNA) where: Base-Base interactions energy: -54.899 where: short stacking energy: -50.306 Base-Backbone interact. energy: 0.816 local terms energy: -78.043954 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -129.985079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.985079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.985079 (E_RNA) where: Base-Base interactions energy: -46.190 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.183 local terms energy: -83.611623 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: 0.373 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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -455.481342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.481342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.481342 (E_RNA) where: Base-Base interactions energy: -311.999 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.037 local terms energy: -143.445369 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -447.333121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.333121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.333121 (E_RNA) where: Base-Base interactions energy: -310.893 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.574 local terms energy: -135.866194 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.006 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -420.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.887692 (E_RNA) where: Base-Base interactions energy: -292.841 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.024 local terms energy: -128.022677 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -40.375 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -396.296900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.296900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.296900 (E_RNA) where: Base-Base interactions energy: -268.729 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.209 local terms energy: -127.358711 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -390.242502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.242502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.242502 (E_RNA) where: Base-Base interactions energy: -257.869 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.177 local terms energy: -132.196247 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -398.596134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.596134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.596134 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -128.622 Base-Backbone interact. energy: -1.232 local terms energy: -125.951587 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -33.392 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: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -390.151927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.151927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.151927 (E_RNA) where: Base-Base interactions energy: -265.100 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.276 local terms energy: -124.775901 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -27.157 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -139.901565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.901565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.901565 (E_RNA) where: Base-Base interactions energy: -57.906 where: short stacking energy: -49.323 Base-Backbone interact. energy: -0.116 local terms energy: -81.879612 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -11.915 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -151.343119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.343119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343119 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -47.978 Base-Backbone interact. energy: 0.621 local terms energy: -78.910486 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -129.721863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.721863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.721863 (E_RNA) where: Base-Base interactions energy: -65.288 where: short stacking energy: -46.820 Base-Backbone interact. energy: -0.794 local terms energy: -63.640239 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: 2.734 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -456.748256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.748256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748256 (E_RNA) where: Base-Base interactions energy: -305.545 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.405 local terms energy: -150.797370 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -443.108136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.108136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.108136 (E_RNA) where: Base-Base interactions energy: -303.272 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.235 local terms energy: -139.600954 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -422.284918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.284918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.284918 (E_RNA) where: Base-Base interactions energy: -283.847 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.196 local terms energy: -138.241129 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -34.926 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -401.276857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.276857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.276857 (E_RNA) where: Base-Base interactions energy: -269.061 where: short stacking energy: -126.025 Base-Backbone interact. energy: 0.157 local terms energy: -132.372955 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -391.099313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.099313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099313 (E_RNA) where: Base-Base interactions energy: -261.005 where: short stacking energy: -116.650 Base-Backbone interact. energy: -0.724 local terms energy: -129.369703 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -33.984 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -397.640317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.640317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.640317 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.063 local terms energy: -140.792155 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -346.409701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.409701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.409701 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -112.346 Base-Backbone interact. energy: 1.448 local terms energy: -116.443501 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -25.404 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -158.654145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.654145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.654145 (E_RNA) where: Base-Base interactions energy: -84.584 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.411 local terms energy: -73.658659 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -134.662537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.662537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.662537 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -42.275 Base-Backbone interact. energy: -0.670 local terms energy: -77.566366 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -0.763 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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -146.229761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.229761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.229761 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -40.185 Base-Backbone interact. energy: -0.361 local terms energy: -86.513397 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -0.609 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -453.644201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.644201 (E_RNA) where: Base-Base interactions energy: -312.373 where: short stacking energy: -130.842 Base-Backbone interact. energy: -1.208 local terms energy: -140.062953 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -435.511522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.511522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.511522 (E_RNA) where: Base-Base interactions energy: -291.828 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.257 local terms energy: -143.426559 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -37.481 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -408.077862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.077862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077862 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.005 local terms energy: -136.162637 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -408.604723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.604723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.604723 (E_RNA) where: Base-Base interactions energy: -273.688 where: short stacking energy: -118.933 Base-Backbone interact. energy: 1.026 local terms energy: -135.942035 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -39.587 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -393.948086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.948086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.948086 (E_RNA) where: Base-Base interactions energy: -262.999 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.045 local terms energy: -130.903609 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -389.325551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.325551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.325551 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.023 local terms energy: -127.852395 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -374.478731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.478731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.478731 (E_RNA) where: Base-Base interactions energy: -250.166 where: short stacking energy: -105.334 Base-Backbone interact. energy: 0.215 local terms energy: -124.527738 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -142.526233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.526233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.526233 (E_RNA) where: Base-Base interactions energy: -52.808 where: short stacking energy: -46.438 Base-Backbone interact. energy: 0.144 local terms energy: -89.861781 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -16.867 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -133.214468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.214468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.214468 (E_RNA) where: Base-Base interactions energy: -53.207 where: short stacking energy: -53.207 Base-Backbone interact. energy: -0.209 local terms energy: -79.799260 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.479 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -122.433195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.433195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.433195 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -35.120 Base-Backbone interact. energy: -0.000 local terms energy: -77.320895 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -452.495243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.495243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.495243 (E_RNA) where: Base-Base interactions energy: -308.729 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.060 local terms energy: -143.706108 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.810 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -413.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.816777 (E_RNA) where: Base-Base interactions energy: -276.006 where: short stacking energy: -135.393 Base-Backbone interact. energy: -1.069 local terms energy: -136.741879 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -38.376 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -436.092411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.092411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.092411 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.998 local terms energy: -133.017259 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -38.384 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: 287 Temperature: 1.050000 Total energy: -399.391686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.391686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.391686 (E_RNA) where: Base-Base interactions energy: -266.426 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.086 local terms energy: -132.880452 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -416.579504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.579504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.579504 (E_RNA) where: Base-Base interactions energy: -281.315 where: short stacking energy: -125.558 Base-Backbone interact. energy: 0.347 local terms energy: -135.611659 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -36.700 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -383.080718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.080718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.080718 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.573 local terms energy: -120.878601 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.915 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: 287 Temperature: 1.200000 Total energy: -376.618885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.618885 (E_RNA) where: Base-Base interactions energy: -240.162 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.051 local terms energy: -136.405665 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -153.118553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.118553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.118553 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.422 local terms energy: -87.879271 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -172.798206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.798206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.798206 (E_RNA) where: Base-Base interactions energy: -84.624 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.650 local terms energy: -87.524418 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -121.691694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.691694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.691694 (E_RNA) where: Base-Base interactions energy: -43.684 where: short stacking energy: -36.938 Base-Backbone interact. energy: -2.093 local terms energy: -75.914395 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -455.038892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.038892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.038892 (E_RNA) where: Base-Base interactions energy: -312.011 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.547 local terms energy: -142.481363 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -414.049342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.049342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.049342 (E_RNA) where: Base-Base interactions energy: -275.984 where: short stacking energy: -134.479 Base-Backbone interact. energy: 0.621 local terms energy: -138.686205 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -443.914210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.914210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.914210 (E_RNA) where: Base-Base interactions energy: -295.404 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.001 local terms energy: -148.508755 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -43.838 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: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -395.518473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.518473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.518473 (E_RNA) where: Base-Base interactions energy: -270.116 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.281 local terms energy: -125.121495 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -395.873636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.873636 (E_RNA) where: Base-Base interactions energy: -264.031 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.001 local terms energy: -131.841505 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -38.664 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -377.445716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445716 (E_RNA) where: Base-Base interactions energy: -251.566 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.005 local terms energy: -125.874504 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -383.391596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391596 (E_RNA) where: Base-Base interactions energy: -257.350 where: short stacking energy: -122.123 Base-Backbone interact. energy: 0.161 local terms energy: -126.203361 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -142.913120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.913120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.913120 (E_RNA) where: Base-Base interactions energy: -61.091 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.930 local terms energy: -80.892610 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -3.759 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: 288 Temperature: 1.300000 Total energy: -127.881317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.881317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.881317 (E_RNA) where: Base-Base interactions energy: -58.403 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.698 local terms energy: -68.780095 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -184.716818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.716818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.716818 (E_RNA) where: Base-Base interactions energy: -100.501 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.534 local terms energy: -83.682335 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -11.484 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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -461.735942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.735942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.735942 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -135.869 Base-Backbone interact. energy: -1.362 local terms energy: -143.290096 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -41.643 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -438.627356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627356 (E_RNA) where: Base-Base interactions energy: -297.937 where: short stacking energy: -136.165 Base-Backbone interact. energy: -0.009 local terms energy: -140.681577 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.011 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -409.772656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.772656 (E_RNA) where: Base-Base interactions energy: -275.665 where: short stacking energy: -125.197 Base-Backbone interact. energy: -1.177 local terms energy: -132.931075 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -406.185040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.185040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.185040 (E_RNA) where: Base-Base interactions energy: -280.672 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.369 local terms energy: -125.143948 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -396.967445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967445 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -116.532 Base-Backbone interact. energy: 0.937 local terms energy: -125.638265 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -13.665 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -384.738324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.738324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.738324 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -119.462 Base-Backbone interact. energy: -0.345 local terms energy: -135.641219 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -372.725919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.725919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725919 (E_RNA) where: Base-Base interactions energy: -252.223 where: short stacking energy: -110.067 Base-Backbone interact. energy: -0.103 local terms energy: -120.400203 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -140.536839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.536839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.536839 (E_RNA) where: Base-Base interactions energy: -43.884 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.721 local terms energy: -95.932129 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -4.704 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -127.632375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.632375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.632375 (E_RNA) where: Base-Base interactions energy: -42.908 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.422 local terms energy: -84.302722 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -132.715811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.715811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.715811 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -36.277 Base-Backbone interact. energy: -1.354 local terms energy: -87.497697 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -455.346053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.346053 (E_RNA) where: Base-Base interactions energy: -308.865 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.055 local terms energy: -146.425877 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -437.675645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.675645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.675645 (E_RNA) where: Base-Base interactions energy: -293.217 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.497 local terms energy: -143.962246 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -430.637704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.637704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.637704 (E_RNA) where: Base-Base interactions energy: -288.941 where: short stacking energy: -131.244 Base-Backbone interact. energy: -0.088 local terms energy: -141.608803 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -406.020797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.020797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.020797 (E_RNA) where: Base-Base interactions energy: -272.560 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.062 local terms energy: -133.398480 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -413.721978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.721978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.721978 (E_RNA) where: Base-Base interactions energy: -277.814 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.001 local terms energy: -135.906715 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -382.755561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.755561 (E_RNA) where: Base-Base interactions energy: -244.375 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.113 local terms energy: -138.267544 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -376.443516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.443516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.443516 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -118.373 Base-Backbone interact. energy: 0.107 local terms energy: -119.397299 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -34.863 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: 290 Temperature: 1.250000 Total energy: -137.522628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.522628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.522628 (E_RNA) where: Base-Base interactions energy: -44.529 where: short stacking energy: -37.733 Base-Backbone interact. energy: 0.546 local terms energy: -93.539942 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -122.241152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.241152 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.253 local terms energy: -82.801983 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: 4.235 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -131.286823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.286823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.286823 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -34.292 Base-Backbone interact. energy: 2.104 local terms energy: -75.805329 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -450.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.507299 (E_RNA) where: Base-Base interactions energy: -301.003 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.797 local terms energy: -148.707420 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -445.308832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.308832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.308832 (E_RNA) where: Base-Base interactions energy: -303.456 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.567 local terms energy: -141.286182 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -38.863 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -425.964823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.964823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.964823 (E_RNA) where: Base-Base interactions energy: -285.224 where: short stacking energy: -130.986 Base-Backbone interact. energy: 0.797 local terms energy: -141.537093 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -36.445 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: 291 Temperature: 1.050000 Total energy: -406.951957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.951957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.951957 (E_RNA) where: Base-Base interactions energy: -277.034 where: short stacking energy: -122.261 Base-Backbone interact. energy: -2.790 local terms energy: -127.127419 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -395.136806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.136806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.136806 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.157 local terms energy: -126.569208 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -385.446702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.446702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446702 (E_RNA) where: Base-Base interactions energy: -251.596 where: short stacking energy: -105.683 Base-Backbone interact. energy: -1.222 local terms energy: -132.628652 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -384.717986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.717986 (E_RNA) where: Base-Base interactions energy: -261.374 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.191 local terms energy: -123.153067 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -32.215 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -165.852156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.852156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.852156 (E_RNA) where: Base-Base interactions energy: -88.320 where: short stacking energy: -46.749 Base-Backbone interact. energy: 0.110 local terms energy: -77.642201 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -142.281322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.281322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.281322 (E_RNA) where: Base-Base interactions energy: -52.830 where: short stacking energy: -40.983 Base-Backbone interact. energy: 0.595 local terms energy: -90.046273 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -119.700721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.700721 (E_RNA) where: Base-Base interactions energy: -56.082 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.329 local terms energy: -63.288969 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: 2.742 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -453.933853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.933853 (E_RNA) where: Base-Base interactions energy: -315.802 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.122 local terms energy: -138.009764 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -447.901738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.901738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.901738 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.491 local terms energy: -143.061001 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -436.395736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.395736 (E_RNA) where: Base-Base interactions energy: -293.218 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.025 local terms energy: -143.152673 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.881 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -401.822660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.822660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.822660 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.121 local terms energy: -122.153578 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -32.580 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: 292 Temperature: 1.100000 Total energy: -394.640324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.640324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.640324 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.083 local terms energy: -128.184083 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -34.817 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -376.411272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.411272 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -124.025 Base-Backbone interact. energy: 0.901 local terms energy: -116.994372 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -383.363618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.363618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.363618 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.008 local terms energy: -122.110426 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -36.462 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -142.447808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.447808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.447808 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -48.116 Base-Backbone interact. energy: 1.193 local terms energy: -77.358003 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -138.498582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.498582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.498582 (E_RNA) where: Base-Base interactions energy: -60.197 where: short stacking energy: -39.988 Base-Backbone interact. energy: -0.071 local terms energy: -78.230135 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -5.894 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -125.219543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.219543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.219543 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.698 local terms energy: -71.220152 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -459.126710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.126710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.126710 (E_RNA) where: Base-Base interactions energy: -314.058 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.839 local terms energy: -144.229340 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -437.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864179 (E_RNA) where: Base-Base interactions energy: -303.306 where: short stacking energy: -136.632 Base-Backbone interact. energy: -0.416 local terms energy: -134.142345 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -41.677 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -431.600229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.600229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.600229 (E_RNA) where: Base-Base interactions energy: -297.650 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.587 local terms energy: -133.363234 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.822 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -409.212304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.212304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.212304 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.995 local terms energy: -135.227154 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -408.399859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.399859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.399859 (E_RNA) where: Base-Base interactions energy: -274.810 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.137 local terms energy: -133.453118 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -37.775 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: 293 Temperature: 1.150000 Total energy: -395.433169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.433169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.433169 (E_RNA) where: Base-Base interactions energy: -265.248 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.094 local terms energy: -130.090615 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -376.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261097 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -109.071 Base-Backbone interact. energy: -0.101 local terms energy: -120.857825 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -146.152443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.152443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.152443 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -50.035 Base-Backbone interact. energy: -0.316 local terms energy: -95.801331 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -9.050 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -133.900151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.900151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.900151 (E_RNA) where: Base-Base interactions energy: -45.784 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.187 local terms energy: -87.929496 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -5.009 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -139.948728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.948728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.948728 (E_RNA) where: Base-Base interactions energy: -50.410 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.238 local terms energy: -89.301115 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -0.913 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -468.589724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.589724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.589724 (E_RNA) where: Base-Base interactions energy: -316.043 where: short stacking energy: -135.579 Base-Backbone interact. energy: 0.655 local terms energy: -153.200853 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -448.505005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.505005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.505005 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.283 local terms energy: -140.608473 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -423.399639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.399639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.399639 (E_RNA) where: Base-Base interactions energy: -283.439 where: short stacking energy: -131.397 Base-Backbone interact. energy: -0.374 local terms energy: -139.586726 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.767 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: 294 Temperature: 1.050000 Total energy: -404.320085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.320085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.320085 (E_RNA) where: Base-Base interactions energy: -281.441 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.016 local terms energy: -122.862750 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -40.100 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -393.501840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.501840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.501840 (E_RNA) where: Base-Base interactions energy: -270.046 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.406 local terms energy: -123.049853 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -388.570091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.570091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.570091 (E_RNA) where: Base-Base interactions energy: -252.774 where: short stacking energy: -118.266 Base-Backbone interact. energy: -1.121 local terms energy: -134.675370 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -38.562 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: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -366.857313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.857313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.857313 (E_RNA) where: Base-Base interactions energy: -241.785 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.552 local terms energy: -124.519996 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -138.302156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.302156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.302156 (E_RNA) where: Base-Base interactions energy: -59.066 where: short stacking energy: -38.959 Base-Backbone interact. energy: -0.791 local terms energy: -78.444887 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -139.906320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.906320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.906320 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -47.732 Base-Backbone interact. energy: 0.457 local terms energy: -89.437363 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -138.189957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.189957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.189957 (E_RNA) where: Base-Base interactions energy: -62.164 where: short stacking energy: -28.326 Base-Backbone interact. energy: 3.965 local terms energy: -79.991327 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 2.117 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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -455.645884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.645884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.645884 (E_RNA) where: Base-Base interactions energy: -308.866 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.087 local terms energy: -146.692418 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -447.451069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.451069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.451069 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.073 local terms energy: -148.842313 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -43.011 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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -430.199805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.199805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.199805 (E_RNA) where: Base-Base interactions energy: -294.369 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.319 local terms energy: -135.512121 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.346 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: 295 Temperature: 1.050000 Total energy: -411.041448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.041448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.041448 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.997 local terms energy: -132.047398 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -394.729499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.729499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.729499 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.032 local terms energy: -126.387160 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -403.742109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.742109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.742109 (E_RNA) where: Base-Base interactions energy: -269.472 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.007 local terms energy: -134.263233 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -388.302343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.302343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.302343 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -115.738 Base-Backbone interact. energy: -0.377 local terms energy: -127.325730 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -153.896370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.896370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.896370 (E_RNA) where: Base-Base interactions energy: -58.048 where: short stacking energy: -40.438 Base-Backbone interact. energy: -0.253 local terms energy: -95.596075 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -139.122349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.122349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.122349 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -46.586 Base-Backbone interact. energy: 0.221 local terms energy: -73.879794 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -135.040620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.040620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.040620 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -33.316 Base-Backbone interact. energy: 0.835 local terms energy: -87.004519 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -451.595244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.595244 (E_RNA) where: Base-Base interactions energy: -303.418 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.810 local terms energy: -147.367590 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -445.264251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.264251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.264251 (E_RNA) where: Base-Base interactions energy: -311.220 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.712 local terms energy: -133.332719 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.002 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -411.881413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.881413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.881413 (E_RNA) where: Base-Base interactions energy: -282.503 where: short stacking energy: -132.358 Base-Backbone interact. energy: 2.062 local terms energy: -131.440528 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -36.915 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -418.851958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.851958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.851958 (E_RNA) where: Base-Base interactions energy: -282.247 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.084 local terms energy: -136.521390 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -398.567026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.567026 (E_RNA) where: Base-Base interactions energy: -265.444 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.479 local terms energy: -132.644060 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -391.374804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.374804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.374804 (E_RNA) where: Base-Base interactions energy: -262.624 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.925 local terms energy: -127.826077 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -381.211688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.211688 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.534 local terms energy: -109.046428 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -135.695231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.695231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.695231 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -44.484 Base-Backbone interact. energy: 0.196 local terms energy: -86.223511 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -124.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.962719 (E_RNA) where: Base-Base interactions energy: -46.289 where: short stacking energy: -41.160 Base-Backbone interact. energy: -0.336 local terms energy: -78.338214 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -12.356 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -124.043277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.043277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.043277 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -30.784 Base-Backbone interact. energy: 2.772 local terms energy: -78.884704 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -0.022 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -452.837792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.837792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.837792 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -146.970 Base-Backbone interact. energy: -0.497 local terms energy: -144.404639 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -39.522 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -447.871208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.871208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.871208 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -131.454 Base-Backbone interact. energy: -3.877 local terms energy: -143.784368 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -415.680867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.680867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680867 (E_RNA) where: Base-Base interactions energy: -279.151 where: short stacking energy: -131.325 Base-Backbone interact. energy: -0.109 local terms energy: -136.420942 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -33.149 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -426.268393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.268393 (E_RNA) where: Base-Base interactions energy: -291.335 where: short stacking energy: -127.973 Base-Backbone interact. energy: -1.807 local terms energy: -133.126295 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -397.762991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.762991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762991 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.300 local terms energy: -139.776730 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -405.398255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.398255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.398255 (E_RNA) where: Base-Base interactions energy: -272.941 where: short stacking energy: -120.686 Base-Backbone interact. energy: -0.085 local terms energy: -132.371652 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -386.613796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.613796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613796 (E_RNA) where: Base-Base interactions energy: -257.012 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.173 local terms energy: -129.429158 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -29.277 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -143.465593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.465593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.465593 (E_RNA) where: Base-Base interactions energy: -52.291 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.207 local terms energy: -90.967421 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.029 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -123.761756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.761756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.761756 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.331 local terms energy: -76.024453 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -128.946913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.946913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.946913 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -44.686 Base-Backbone interact. energy: -0.324 local terms energy: -83.937107 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -9.570 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -445.393027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.393027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.393027 (E_RNA) where: Base-Base interactions energy: -307.059 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.121 local terms energy: -138.213986 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -431.996638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.996638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.996638 (E_RNA) where: Base-Base interactions energy: -292.017 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.194 local terms energy: -139.785527 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -39.863 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: 298 Temperature: 1.000000 Total energy: -414.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.365404 (E_RNA) where: Base-Base interactions energy: -269.720 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.002 local terms energy: -144.643538 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -36.462 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -419.008712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.008712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.008712 (E_RNA) where: Base-Base interactions energy: -284.704 where: short stacking energy: -120.644 Base-Backbone interact. energy: -0.461 local terms energy: -133.843919 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.471 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -429.439560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.439560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.439560 (E_RNA) where: Base-Base interactions energy: -296.147 where: short stacking energy: -126.363 Base-Backbone interact. energy: -0.898 local terms energy: -132.393951 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.479 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -385.273435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.273435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273435 (E_RNA) where: Base-Base interactions energy: -266.839 where: short stacking energy: -111.091 Base-Backbone interact. energy: 0.673 local terms energy: -119.107861 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -32.772 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -377.809636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.809636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.809636 (E_RNA) where: Base-Base interactions energy: -256.281 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.288 local terms energy: -121.240727 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -146.226263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.226263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.226263 (E_RNA) where: Base-Base interactions energy: -62.184 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.769 local terms energy: -83.273289 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -7.151 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -135.043762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.043762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.043762 (E_RNA) where: Base-Base interactions energy: -42.354 where: short stacking energy: -35.048 Base-Backbone interact. energy: 1.121 local terms energy: -93.810238 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -0.416 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: 298 Temperature: 1.350000 Total energy: -118.568375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.568375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.568375 (E_RNA) where: Base-Base interactions energy: -48.729 where: short stacking energy: -38.629 Base-Backbone interact. energy: 1.411 local terms energy: -71.250845 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -10.025 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -455.772422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.772422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.772422 (E_RNA) where: Base-Base interactions energy: -315.563 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.133 local terms energy: -140.076096 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -41.653 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -440.951157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.951157 (E_RNA) where: Base-Base interactions energy: -299.212 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.733 local terms energy: -141.006255 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -431.580707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.580707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.580707 (E_RNA) where: Base-Base interactions energy: -296.737 where: short stacking energy: -130.323 Base-Backbone interact. energy: -1.034 local terms energy: -133.809696 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -405.502803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.502803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.502803 (E_RNA) where: Base-Base interactions energy: -271.059 where: short stacking energy: -119.636 Base-Backbone interact. energy: -1.077 local terms energy: -133.367068 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -405.478897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.478897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.478897 (E_RNA) where: Base-Base interactions energy: -272.111 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.453 local terms energy: -132.914297 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -39.219 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -378.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.927333 (E_RNA) where: Base-Base interactions energy: -248.708 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.130 local terms energy: -130.088980 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -33.582 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -381.578990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.578990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.578990 (E_RNA) where: Base-Base interactions energy: -258.133 where: short stacking energy: -114.035 Base-Backbone interact. energy: -0.384 local terms energy: -123.061804 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -164.721962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.721962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.721962 (E_RNA) where: Base-Base interactions energy: -76.927 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.380 local terms energy: -87.415633 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -3.978 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -141.648620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.648620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.648620 (E_RNA) where: Base-Base interactions energy: -58.807 where: short stacking energy: -42.954 Base-Backbone interact. energy: -0.932 local terms energy: -81.909610 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.624 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -144.425784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.425784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.425784 (E_RNA) where: Base-Base interactions energy: -53.675 where: short stacking energy: -35.106 Base-Backbone interact. energy: -0.247 local terms energy: -90.503772 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -450.928969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.928969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.928969 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.387 local terms energy: -137.650090 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -36.136 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -449.831866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.831866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.831866 (E_RNA) where: Base-Base interactions energy: -307.538 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.441 local terms energy: -141.852426 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -442.069297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.069297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.069297 (E_RNA) where: Base-Base interactions energy: -294.844 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.027 local terms energy: -147.198081 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -419.853364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.853364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.853364 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.921 local terms energy: -135.256031 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -403.303467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.303467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.303467 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.656 local terms energy: -133.150195 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -35.408 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -387.235636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.235636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.235636 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.012 local terms energy: -124.012752 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -366.907117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.907117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.907117 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.228 local terms energy: -108.441568 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -27.277 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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -168.493613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.493613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.493613 (E_RNA) where: Base-Base interactions energy: -77.956 where: short stacking energy: -65.519 Base-Backbone interact. energy: -0.543 local terms energy: -89.993992 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.216 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -136.645101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.645101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.645101 (E_RNA) where: Base-Base interactions energy: -53.586 where: short stacking energy: -48.412 Base-Backbone interact. energy: 0.835 local terms energy: -83.893922 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -124.684667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.684667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.684667 (E_RNA) where: Base-Base interactions energy: -47.244 where: short stacking energy: -45.496 Base-Backbone interact. energy: 2.172 local terms energy: -79.612569 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -445.225285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.225285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.225285 (E_RNA) where: Base-Base interactions energy: -312.941 where: short stacking energy: -137.245 Base-Backbone interact. energy: 0.017 local terms energy: -132.300519 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -439.249399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.249399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.249399 (E_RNA) where: Base-Base interactions energy: -293.839 where: short stacking energy: -128.948 Base-Backbone interact. energy: -1.218 local terms energy: -144.192435 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -440.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.661950 (E_RNA) where: Base-Base interactions energy: -301.797 where: short stacking energy: -141.523 Base-Backbone interact. energy: -1.386 local terms energy: -137.479174 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -41.752 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -430.613748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.613748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.613748 (E_RNA) where: Base-Base interactions energy: -293.420 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.589 local terms energy: -136.605084 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -402.585555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.585555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.585555 (E_RNA) where: Base-Base interactions energy: -273.402 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.130 local terms energy: -129.053322 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -385.630679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.630679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.630679 (E_RNA) where: Base-Base interactions energy: -259.836 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.082 local terms energy: -125.712516 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -370.423298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.423298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.423298 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -112.382 Base-Backbone interact. energy: 1.466 local terms energy: -119.209886 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -33.651 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -141.688574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.688574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.688574 (E_RNA) where: Base-Base interactions energy: -57.214 where: short stacking energy: -45.586 Base-Backbone interact. energy: -0.196 local terms energy: -84.278754 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -130.941607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.941607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.941607 (E_RNA) where: Base-Base interactions energy: -38.743 where: short stacking energy: -38.039 Base-Backbone interact. energy: 0.141 local terms energy: -92.339360 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -122.245366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.245366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.245366 (E_RNA) where: Base-Base interactions energy: -48.624 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.156 local terms energy: -73.465311 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -443.257819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.257819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.257819 (E_RNA) where: Base-Base interactions energy: -299.121 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.391 local terms energy: -143.746239 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -39.646 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -411.892230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.892230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.892230 (E_RNA) where: Base-Base interactions energy: -282.420 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.133 local terms energy: -129.339663 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -449.103917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.103917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103917 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.103 local terms energy: -146.040835 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -45.215 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -445.824760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.824760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.824760 (E_RNA) where: Base-Base interactions energy: -295.915 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.019 local terms energy: -149.890844 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.125 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -416.462391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.462391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.462391 (E_RNA) where: Base-Base interactions energy: -293.372 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.111 local terms energy: -122.979265 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -38.189 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -373.897988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.897988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.897988 (E_RNA) where: Base-Base interactions energy: -257.099 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.060 local terms energy: -116.739846 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -367.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.387560 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.154 local terms energy: -120.947464 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -29.796 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -149.361253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.361253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.361253 (E_RNA) where: Base-Base interactions energy: -60.413 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.390 local terms energy: -88.557660 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -139.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.036778 (E_RNA) where: Base-Base interactions energy: -57.125 where: short stacking energy: -37.251 Base-Backbone interact. energy: -0.198 local terms energy: -81.713579 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -11.418 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -118.820732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.820732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.820732 (E_RNA) where: Base-Base interactions energy: -43.484 where: short stacking energy: -32.041 Base-Backbone interact. energy: -1.312 local terms energy: -74.024776 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: 6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -442.599423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.599423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.599423 (E_RNA) where: Base-Base interactions energy: -297.739 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.057 local terms energy: -144.804121 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -418.720284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.720284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.720284 (E_RNA) where: Base-Base interactions energy: -284.120 where: short stacking energy: -130.017 Base-Backbone interact. energy: 0.477 local terms energy: -135.077515 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -33.775 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -420.227268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.227268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.227268 (E_RNA) where: Base-Base interactions energy: -281.503 where: short stacking energy: -125.866 Base-Backbone interact. energy: -0.791 local terms energy: -137.933735 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -425.974256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.974256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.974256 (E_RNA) where: Base-Base interactions energy: -299.094 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.297 local terms energy: -126.582665 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.463 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: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -422.211004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.211004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.211004 (E_RNA) where: Base-Base interactions energy: -286.689 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.064 local terms energy: -135.457565 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -40.667 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -372.827503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.827503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.827503 (E_RNA) where: Base-Base interactions energy: -249.875 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.395 local terms energy: -122.557295 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -28.549 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -369.996887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.996887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.996887 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.148 local terms energy: -121.905718 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -138.431004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.431004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.431004 (E_RNA) where: Base-Base interactions energy: -53.924 where: short stacking energy: -39.741 Base-Backbone interact. energy: -2.606 local terms energy: -81.901742 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -15.100 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -131.847376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.847376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.847376 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -32.176 Base-Backbone interact. energy: -0.378 local terms energy: -89.942769 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 2.366 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -125.297331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.297331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.297331 (E_RNA) where: Base-Base interactions energy: -43.817 where: short stacking energy: -43.817 Base-Backbone interact. energy: -1.055 local terms energy: -80.425638 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -450.829285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.829285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.829285 (E_RNA) where: Base-Base interactions energy: -307.854 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.260 local terms energy: -142.714987 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -430.524590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.524590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.524590 (E_RNA) where: Base-Base interactions energy: -295.100 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.587 local terms energy: -134.837524 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -438.002054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.002054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.002054 (E_RNA) where: Base-Base interactions energy: -299.108 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.001 local terms energy: -138.892693 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -409.624354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.624354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.624354 (E_RNA) where: Base-Base interactions energy: -274.342 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.520 local terms energy: -134.762634 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -31.587 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: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -382.499761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.499761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.499761 (E_RNA) where: Base-Base interactions energy: -256.777 where: short stacking energy: -119.091 Base-Backbone interact. energy: 0.340 local terms energy: -126.063121 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -32.014 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -417.836108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.836108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.836108 (E_RNA) where: Base-Base interactions energy: -278.784 where: short stacking energy: -120.523 Base-Backbone interact. energy: 0.083 local terms energy: -139.134970 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -36.771 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -374.375107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.375107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.375107 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.261 local terms energy: -116.105162 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -138.680876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.680876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.680876 (E_RNA) where: Base-Base interactions energy: -70.433 where: short stacking energy: -36.372 Base-Backbone interact. energy: -0.921 local terms energy: -67.326874 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: 4.379 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -136.143492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.143492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.143492 (E_RNA) where: Base-Base interactions energy: -51.957 where: short stacking energy: -51.957 Base-Backbone interact. energy: -0.285 local terms energy: -83.901807 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -120.025473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.025473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.025473 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.486 local terms energy: -71.194479 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: 5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -440.415734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.415734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.415734 (E_RNA) where: Base-Base interactions energy: -303.835 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.171 local terms energy: -136.409215 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -38.560 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -433.129621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.129621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.129621 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -131.190 Base-Backbone interact. energy: 2.263 local terms energy: -130.059868 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -433.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.475113 (E_RNA) where: Base-Base interactions energy: -299.313 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.773 local terms energy: -133.388512 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -37.394 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -407.673503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.673503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.673503 (E_RNA) where: Base-Base interactions energy: -263.233 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.551 local terms energy: -143.889813 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.426 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -394.165170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.165170 (E_RNA) where: Base-Base interactions energy: -269.872 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.691 local terms energy: -123.602841 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.807 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -403.216390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.216390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.216390 (E_RNA) where: Base-Base interactions energy: -271.062 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.086 local terms energy: -132.068084 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -34.902 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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -386.856652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.856652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856652 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -116.980 Base-Backbone interact. energy: 0.519 local terms energy: -119.232061 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -158.613708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613708 (E_RNA) where: Base-Base interactions energy: -63.505 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.096 local terms energy: -95.012409 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -140.572914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.572914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572914 (E_RNA) where: Base-Base interactions energy: -53.137 where: short stacking energy: -53.137 Base-Backbone interact. energy: 2.078 local terms energy: -89.514106 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -3.807 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -121.717350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.717350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.717350 (E_RNA) where: Base-Base interactions energy: -46.208 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.214 local terms energy: -75.295939 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -432.952846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.952846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.952846 (E_RNA) where: Base-Base interactions energy: -283.450 where: short stacking energy: -136.896 Base-Backbone interact. energy: -0.031 local terms energy: -149.472336 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -441.329001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.329001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.329001 (E_RNA) where: Base-Base interactions energy: -308.913 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.087 local terms energy: -132.329697 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -33.061 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -418.578113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.578113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.578113 (E_RNA) where: Base-Base interactions energy: -276.635 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.602 local terms energy: -141.341422 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -420.949721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.949721 (E_RNA) where: Base-Base interactions energy: -286.671 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.590 local terms energy: -133.688610 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -39.010 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -418.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.717783 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.529 local terms energy: -131.380484 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -396.355733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.355733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.355733 (E_RNA) where: Base-Base interactions energy: -269.036 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.121 local terms energy: -127.199390 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -36.524 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -375.306209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.306209 (E_RNA) where: Base-Base interactions energy: -258.237 where: short stacking energy: -118.172 Base-Backbone interact. energy: -0.400 local terms energy: -116.669102 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -141.053399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.053399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.053399 (E_RNA) where: Base-Base interactions energy: -46.045 where: short stacking energy: -34.109 Base-Backbone interact. energy: 0.748 local terms energy: -95.756443 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -140.977740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.977740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.977740 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -50.028 Base-Backbone interact. energy: -0.156 local terms energy: -90.794361 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -127.625912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.625912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.625912 (E_RNA) where: Base-Base interactions energy: -49.925 where: short stacking energy: -32.981 Base-Backbone interact. energy: 0.721 local terms energy: -78.422238 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -425.868827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.868827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.868827 (E_RNA) where: Base-Base interactions energy: -279.593 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.415 local terms energy: -145.861043 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -40.688 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -446.246024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.246024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.246024 (E_RNA) where: Base-Base interactions energy: -311.585 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.248 local terms energy: -134.413640 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -410.642470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.642470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.642470 (E_RNA) where: Base-Base interactions energy: -273.491 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.303 local terms energy: -136.848711 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -426.855890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.855890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.855890 (E_RNA) where: Base-Base interactions energy: -299.790 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.400 local terms energy: -126.665682 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.043 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -409.941148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.941148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.941148 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.126 local terms energy: -137.112580 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -386.969379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.969379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.969379 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -108.710 Base-Backbone interact. energy: -0.490 local terms energy: -120.152423 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -406.966431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.966431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.966431 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.833 local terms energy: -128.212256 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -149.593158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.593158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.593158 (E_RNA) where: Base-Base interactions energy: -56.554 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.232 local terms energy: -92.807130 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.096 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -144.422825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.422825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.422825 (E_RNA) where: Base-Base interactions energy: -68.170 where: short stacking energy: -45.139 Base-Backbone interact. energy: -0.437 local terms energy: -75.815555 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -125.905057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.905057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.905057 (E_RNA) where: Base-Base interactions energy: -63.182 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.251 local terms energy: -62.472425 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: 7.092 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -438.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.325339 (E_RNA) where: Base-Base interactions energy: -294.472 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.983 local terms energy: -142.870058 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -35.449 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -423.056928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.056928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.056928 (E_RNA) where: Base-Base interactions energy: -292.626 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.010 local terms energy: -130.421269 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -430.913488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.913488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.913488 (E_RNA) where: Base-Base interactions energy: -299.406 where: short stacking energy: -127.232 Base-Backbone interact. energy: -0.318 local terms energy: -131.188941 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -34.909 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -404.196972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.196972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.196972 (E_RNA) where: Base-Base interactions energy: -281.809 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.314 local terms energy: -122.073726 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -407.610024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.610024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.610024 (E_RNA) where: Base-Base interactions energy: -289.581 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.224 local terms energy: -117.804089 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -27.775 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: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -379.783018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.783018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.783018 (E_RNA) where: Base-Base interactions energy: -256.910 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.043 local terms energy: -122.830171 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -378.310531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.310531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.310531 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -112.187 Base-Backbone interact. energy: 0.351 local terms energy: -124.139038 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -140.118338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.118338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.118338 (E_RNA) where: Base-Base interactions energy: -58.335 where: short stacking energy: -58.128 Base-Backbone interact. energy: 0.789 local terms energy: -82.572215 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -135.989123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.989123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.989123 (E_RNA) where: Base-Base interactions energy: -50.240 where: short stacking energy: -34.553 Base-Backbone interact. energy: -0.257 local terms energy: -85.492378 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -150.741617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.741617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.741617 (E_RNA) where: Base-Base interactions energy: -59.953 where: short stacking energy: -53.081 Base-Backbone interact. energy: -1.855 local terms energy: -88.934285 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -443.445802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.445802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.445802 (E_RNA) where: Base-Base interactions energy: -301.712 where: short stacking energy: -135.215 Base-Backbone interact. energy: 0.637 local terms energy: -142.370489 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -450.782444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.782444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.782444 (E_RNA) where: Base-Base interactions energy: -299.352 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.096 local terms energy: -151.333990 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -41.606 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -420.403147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.403147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.403147 (E_RNA) where: Base-Base interactions energy: -291.395 where: short stacking energy: -138.018 Base-Backbone interact. energy: -0.001 local terms energy: -129.006701 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -423.754770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.754770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.754770 (E_RNA) where: Base-Base interactions energy: -301.402 where: short stacking energy: -137.608 Base-Backbone interact. energy: 0.897 local terms energy: -123.249360 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -36.569 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -389.616639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616639 (E_RNA) where: Base-Base interactions energy: -263.756 where: short stacking energy: -115.140 Base-Backbone interact. energy: -0.016 local terms energy: -125.843932 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -387.463533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.463533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.463533 (E_RNA) where: Base-Base interactions energy: -264.600 where: short stacking energy: -109.753 Base-Backbone interact. energy: 0.127 local terms energy: -122.990574 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -383.493433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.493433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.493433 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.020 local terms energy: -114.749514 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -35.704 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -151.668039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.668039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.668039 (E_RNA) where: Base-Base interactions energy: -60.751 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.740 local terms energy: -90.176464 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -145.433801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.433801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.433801 (E_RNA) where: Base-Base interactions energy: -52.296 where: short stacking energy: -48.661 Base-Backbone interact. energy: -0.174 local terms energy: -92.964651 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -124.773645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.773645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.773645 (E_RNA) where: Base-Base interactions energy: -50.655 where: short stacking energy: -30.912 Base-Backbone interact. energy: 2.791 local terms energy: -76.909628 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -440.167218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.167218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.167218 (E_RNA) where: Base-Base interactions energy: -295.770 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.933 local terms energy: -143.464170 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -455.371721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371721 (E_RNA) where: Base-Base interactions energy: -311.012 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.319 local terms energy: -144.040815 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -422.964250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.964250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.964250 (E_RNA) where: Base-Base interactions energy: -285.056 where: short stacking energy: -126.243 Base-Backbone interact. energy: 0.609 local terms energy: -138.517445 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -35.048 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -426.700618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.700618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700618 (E_RNA) where: Base-Base interactions energy: -295.043 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.008 local terms energy: -131.650008 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -421.654498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.654498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.654498 (E_RNA) where: Base-Base interactions energy: -284.856 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.123 local terms energy: -136.674911 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.943 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -380.496889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.496889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.496889 (E_RNA) where: Base-Base interactions energy: -253.408 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.002 local terms energy: -127.086577 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -32.007 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -393.539587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539587 (E_RNA) where: Base-Base interactions energy: -261.235 where: short stacking energy: -112.766 Base-Backbone interact. energy: 0.059 local terms energy: -132.364153 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -141.177621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.177621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.177621 (E_RNA) where: Base-Base interactions energy: -55.501 where: short stacking energy: -50.105 Base-Backbone interact. energy: -0.338 local terms energy: -85.339298 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -142.503168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.503168 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -53.296 Base-Backbone interact. energy: 0.668 local terms energy: -86.276722 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -13.568 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: 310 Temperature: 1.350000 Total energy: -129.398103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.398103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.398103 (E_RNA) where: Base-Base interactions energy: -42.624 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.120 local terms energy: -86.654342 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -444.385425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.385425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385425 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -138.736 Base-Backbone interact. energy: -0.129 local terms energy: -131.856851 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.656 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -435.394049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.394049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.394049 (E_RNA) where: Base-Base interactions energy: -294.929 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.059 local terms energy: -140.406487 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -40.038 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -430.599081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.599081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.599081 (E_RNA) where: Base-Base interactions energy: -288.206 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.122 local terms energy: -142.271766 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -422.443330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.443330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.443330 (E_RNA) where: Base-Base interactions energy: -288.671 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.456 local terms energy: -133.316826 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.132 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -409.138135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.138135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.138135 (E_RNA) where: Base-Base interactions energy: -274.529 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.005 local terms energy: -134.604004 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -390.743459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.743459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.743459 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -125.448 Base-Backbone interact. energy: 0.416 local terms energy: -126.987927 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.420 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -379.520970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520970 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -108.389 Base-Backbone interact. energy: 0.470 local terms energy: -123.779974 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -35.414 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -140.850763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.850763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.850763 (E_RNA) where: Base-Base interactions energy: -54.393 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.366 local terms energy: -86.091979 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -3.357 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -137.481711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.481711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.481711 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -52.204 Base-Backbone interact. energy: 1.568 local terms energy: -82.523296 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -120.195201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.195201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.195201 (E_RNA) where: Base-Base interactions energy: -38.029 where: short stacking energy: -25.991 Base-Backbone interact. energy: -1.338 local terms energy: -80.829089 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -13.476 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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -449.992989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.992989 (E_RNA) where: Base-Base interactions energy: -312.039 where: short stacking energy: -137.484 Base-Backbone interact. energy: 0.841 local terms energy: -138.795582 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -446.384630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.384630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.384630 (E_RNA) where: Base-Base interactions energy: -304.226 where: short stacking energy: -133.110 Base-Backbone interact. energy: -1.598 local terms energy: -140.560879 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -406.768956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.768956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.768956 (E_RNA) where: Base-Base interactions energy: -276.637 where: short stacking energy: -121.948 Base-Backbone interact. energy: -1.256 local terms energy: -128.875666 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -413.607320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.607320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.607320 (E_RNA) where: Base-Base interactions energy: -288.934 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.010 local terms energy: -124.663482 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -406.647126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.647126 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.382 local terms energy: -131.473542 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -377.285559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.285559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285559 (E_RNA) where: Base-Base interactions energy: -260.536 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.484 local terms energy: -116.265303 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -373.938367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938367 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -102.329 Base-Backbone interact. energy: 0.544 local terms energy: -128.965738 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -28.585 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -149.669418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.669418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.669418 (E_RNA) where: Base-Base interactions energy: -65.174 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.837 local terms energy: -83.657951 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -121.805559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.805559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.805559 (E_RNA) where: Base-Base interactions energy: -52.002 where: short stacking energy: -42.650 Base-Backbone interact. energy: -0.297 local terms energy: -69.506446 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -134.532561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.532561 (E_RNA) where: Base-Base interactions energy: -54.606 where: short stacking energy: -42.647 Base-Backbone interact. energy: -0.337 local terms energy: -79.588986 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -469.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.955548 (E_RNA) where: Base-Base interactions energy: -324.124 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.682 local terms energy: -145.150424 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -423.841118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.841118 (E_RNA) where: Base-Base interactions energy: -288.298 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.247 local terms energy: -135.296080 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -444.267893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.267893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.267893 (E_RNA) where: Base-Base interactions energy: -298.493 where: short stacking energy: -138.716 Base-Backbone interact. energy: 0.511 local terms energy: -146.285850 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -44.163 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -411.846324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.846324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.846324 (E_RNA) where: Base-Base interactions energy: -269.771 where: short stacking energy: -124.037 Base-Backbone interact. energy: -0.003 local terms energy: -142.072365 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.207 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -398.743283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.743283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.743283 (E_RNA) where: Base-Base interactions energy: -273.658 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.629 local terms energy: -124.456030 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -373.277289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277289 (E_RNA) where: Base-Base interactions energy: -262.257 where: short stacking energy: -121.467 Base-Backbone interact. energy: 0.206 local terms energy: -111.226063 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -370.664011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664011 (E_RNA) where: Base-Base interactions energy: -262.838 where: short stacking energy: -115.962 Base-Backbone interact. energy: -0.340 local terms energy: -107.486298 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -160.157633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.157633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.157633 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -60.839 Base-Backbone interact. energy: -1.010 local terms energy: -98.257929 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -132.273597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.273597 (E_RNA) where: Base-Base interactions energy: -56.581 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.536 local terms energy: -75.156162 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -121.765281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.765281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.765281 (E_RNA) where: Base-Base interactions energy: -37.058 where: short stacking energy: -30.928 Base-Backbone interact. energy: -0.558 local terms energy: -84.148383 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: 2.220 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: 314 Temperature: 0.900000 Total energy: -434.216177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.216177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.216177 (E_RNA) where: Base-Base interactions energy: -304.467 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.138 local terms energy: -129.610484 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -31.141 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -445.430748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.430748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.430748 (E_RNA) where: Base-Base interactions energy: -311.563 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.124 local terms energy: -133.743964 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -34.611 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -441.617373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.617373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.617373 (E_RNA) where: Base-Base interactions energy: -300.845 where: short stacking energy: -125.308 Base-Backbone interact. energy: -0.563 local terms energy: -140.209605 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -413.066985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.066985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.066985 (E_RNA) where: Base-Base interactions energy: -285.835 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.625 local terms energy: -126.606920 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -36.975 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -403.691680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.691680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.691680 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.016 local terms energy: -129.576534 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -39.856 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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -389.938126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938126 (E_RNA) where: Base-Base interactions energy: -271.840 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.102 local terms energy: -117.996317 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -384.932962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.932962 (E_RNA) where: Base-Base interactions energy: -253.469 where: short stacking energy: -115.760 Base-Backbone interact. energy: 0.909 local terms energy: -132.372859 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -144.088581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.088581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.088581 (E_RNA) where: Base-Base interactions energy: -64.257 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.203 local terms energy: -79.628532 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -159.179454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.179454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.179454 (E_RNA) where: Base-Base interactions energy: -67.375 where: short stacking energy: -50.048 Base-Backbone interact. energy: -0.213 local terms energy: -91.591098 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -7.901 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -122.368657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.368657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.368657 (E_RNA) where: Base-Base interactions energy: -43.941 where: short stacking energy: -35.700 Base-Backbone interact. energy: 1.502 local terms energy: -79.929853 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: 3.175 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -439.307259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.307259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.307259 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.129 local terms energy: -144.462220 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -434.849574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849574 (E_RNA) where: Base-Base interactions energy: -290.342 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.535 local terms energy: -143.972510 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -423.973488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.973488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.973488 (E_RNA) where: Base-Base interactions energy: -295.407 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.384 local terms energy: -128.183292 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.986 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -411.506801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.506801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.506801 (E_RNA) where: Base-Base interactions energy: -281.759 where: short stacking energy: -129.624 Base-Backbone interact. energy: 0.330 local terms energy: -130.077449 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -406.742387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.742387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.742387 (E_RNA) where: Base-Base interactions energy: -280.183 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.925 local terms energy: -125.634183 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -388.334832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.334832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.334832 (E_RNA) where: Base-Base interactions energy: -254.777 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.203 local terms energy: -133.354348 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.590 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -395.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.108873 (E_RNA) where: Base-Base interactions energy: -270.134 where: short stacking energy: -115.257 Base-Backbone interact. energy: -0.147 local terms energy: -124.827578 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -140.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.684172 (E_RNA) where: Base-Base interactions energy: -60.466 where: short stacking energy: -55.334 Base-Backbone interact. energy: -0.283 local terms energy: -79.935631 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -140.290112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.290112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.290112 (E_RNA) where: Base-Base interactions energy: -51.960 where: short stacking energy: -47.002 Base-Backbone interact. energy: 0.091 local terms energy: -88.421264 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -124.259334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.259334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.259334 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -37.737 Base-Backbone interact. energy: -0.882 local terms energy: -77.260877 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -437.801639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.801639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.801639 (E_RNA) where: Base-Base interactions energy: -297.217 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.611 local terms energy: -139.973309 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -40.182 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -447.059404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.059404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.059404 (E_RNA) where: Base-Base interactions energy: -310.063 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.064 local terms energy: -136.931731 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.860 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -429.306548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.306548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.306548 (E_RNA) where: Base-Base interactions energy: -293.711 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.020 local terms energy: -135.575135 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -424.045059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.045059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.045059 (E_RNA) where: Base-Base interactions energy: -288.749 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.345 local terms energy: -134.951767 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -391.340750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.340750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.340750 (E_RNA) where: Base-Base interactions energy: -258.845 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.202 local terms energy: -132.293237 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.465 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -397.867938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.867938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.867938 (E_RNA) where: Base-Base interactions energy: -265.518 where: short stacking energy: -117.226 Base-Backbone interact. energy: 0.353 local terms energy: -132.703205 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -32.168 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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -378.051626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.051626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.051626 (E_RNA) where: Base-Base interactions energy: -250.238 where: short stacking energy: -107.269 Base-Backbone interact. energy: -1.361 local terms energy: -126.452489 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -153.897970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.897970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.897970 (E_RNA) where: Base-Base interactions energy: -63.369 where: short stacking energy: -48.742 Base-Backbone interact. energy: 2.373 local terms energy: -92.901738 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -0.613 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -146.489925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.489925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.489925 (E_RNA) where: Base-Base interactions energy: -64.251 where: short stacking energy: -47.955 Base-Backbone interact. energy: 0.621 local terms energy: -82.860830 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -121.043746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.043746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.043746 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -37.173 Base-Backbone interact. energy: 1.296 local terms energy: -79.809536 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: 4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -435.534321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.534321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.534321 (E_RNA) where: Base-Base interactions energy: -289.889 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.012 local terms energy: -145.633662 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -454.964736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.964736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.964736 (E_RNA) where: Base-Base interactions energy: -318.149 where: short stacking energy: -133.790 Base-Backbone interact. energy: 0.100 local terms energy: -136.915846 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.071 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -419.710490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.710490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.710490 (E_RNA) where: Base-Base interactions energy: -286.117 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.006 local terms energy: -133.587783 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.854 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -414.650008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.650008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.650008 (E_RNA) where: Base-Base interactions energy: -283.921 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.481 local terms energy: -130.247927 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -404.797772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.797772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.797772 (E_RNA) where: Base-Base interactions energy: -280.081 where: short stacking energy: -119.221 Base-Backbone interact. energy: 3.568 local terms energy: -128.284785 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -387.019637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.019637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.019637 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.092 local terms energy: -136.193182 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -372.012417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.012417 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.158 local terms energy: -116.791608 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -151.779950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.779950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.779950 (E_RNA) where: Base-Base interactions energy: -57.963 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.305 local terms energy: -93.511284 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -136.804619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.804619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.804619 (E_RNA) where: Base-Base interactions energy: -44.907 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.783 local terms energy: -91.114949 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -142.601842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.601842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.601842 (E_RNA) where: Base-Base interactions energy: -51.383 where: short stacking energy: -28.469 Base-Backbone interact. energy: 0.005 local terms energy: -91.223408 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -458.607198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.607198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607198 (E_RNA) where: Base-Base interactions energy: -307.449 where: short stacking energy: -134.067 Base-Backbone interact. energy: -1.198 local terms energy: -149.960766 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -436.124007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.124007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.124007 (E_RNA) where: Base-Base interactions energy: -292.505 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.266 local terms energy: -143.353452 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.505 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -418.810218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.810218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.810218 (E_RNA) where: Base-Base interactions energy: -289.948 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.537 local terms energy: -128.324952 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.945 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: 318 Temperature: 1.050000 Total energy: -402.455130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.455130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.455130 (E_RNA) where: Base-Base interactions energy: -272.994 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.020 local terms energy: -129.440763 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -39.335 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -416.590440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.590440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.590440 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -124.179 Base-Backbone interact. energy: -0.807 local terms energy: -136.273886 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -24.442 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -376.956861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.956861 (E_RNA) where: Base-Base interactions energy: -261.076 where: short stacking energy: -106.322 Base-Backbone interact. energy: -0.099 local terms energy: -115.781852 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -389.316095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.316095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316095 (E_RNA) where: Base-Base interactions energy: -270.142 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.095 local terms energy: -119.078867 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -37.294 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -156.992663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.992663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.992663 (E_RNA) where: Base-Base interactions energy: -63.288 where: short stacking energy: -57.825 Base-Backbone interact. energy: -0.516 local terms energy: -93.188818 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -6.435 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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -141.166680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.166680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.166680 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -51.332 Base-Backbone interact. energy: -1.901 local terms energy: -70.806932 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -128.178801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.178801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.178801 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -38.729 Base-Backbone interact. energy: -1.500 local terms energy: -81.930512 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -457.404655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.404655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.404655 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -141.294 Base-Backbone interact. energy: -1.702 local terms energy: -139.999290 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -43.499 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -457.698718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.698718 (E_RNA) where: Base-Base interactions energy: -310.569 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.002 local terms energy: -147.127826 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -46.232 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -437.087074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.087074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.087074 (E_RNA) where: Base-Base interactions energy: -305.457 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.646 local terms energy: -130.984982 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.244 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -423.847821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.847821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.847821 (E_RNA) where: Base-Base interactions energy: -284.732 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.130 local terms energy: -138.986005 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -393.460305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.460305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.460305 (E_RNA) where: Base-Base interactions energy: -262.488 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.013 local terms energy: -130.959807 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -35.757 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -382.501930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.501930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.501930 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -114.003 Base-Backbone interact. energy: -0.120 local terms energy: -127.771631 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -371.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.147070 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -108.681 Base-Backbone interact. energy: -0.735 local terms energy: -101.541553 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -28.031 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -142.977647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.977647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.977647 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -48.063 Base-Backbone interact. energy: 0.199 local terms energy: -91.170547 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -129.396215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.396215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.396215 (E_RNA) where: Base-Base interactions energy: -49.333 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.655 local terms energy: -79.408180 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -121.882300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.882300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.882300 (E_RNA) where: Base-Base interactions energy: -39.658 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.263 local terms energy: -81.961694 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -452.380881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.380881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.380881 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.179 local terms energy: -142.506862 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -443.806884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.806884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.806884 (E_RNA) where: Base-Base interactions energy: -309.149 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.417 local terms energy: -134.240565 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -423.962253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.962253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.962253 (E_RNA) where: Base-Base interactions energy: -295.172 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.301 local terms energy: -128.489666 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -424.565144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.565144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.565144 (E_RNA) where: Base-Base interactions energy: -299.396 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.793 local terms energy: -124.376248 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -394.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.306605 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -121.834 Base-Backbone interact. energy: 1.003 local terms energy: -133.613384 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -386.923914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.923914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.923914 (E_RNA) where: Base-Base interactions energy: -258.270 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.427 local terms energy: -128.226595 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -374.821599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.821599 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.099 local terms energy: -116.968763 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -200.121330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.121330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.121330 (E_RNA) where: Base-Base interactions energy: -96.813 where: short stacking energy: -64.084 Base-Backbone interact. energy: -0.133 local terms energy: -103.175491 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -12.845 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -138.365655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.365655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.365655 (E_RNA) where: Base-Base interactions energy: -53.117 where: short stacking energy: -36.593 Base-Backbone interact. energy: 0.239 local terms energy: -85.488120 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -152.795279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.795279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.795279 (E_RNA) where: Base-Base interactions energy: -76.815 where: short stacking energy: -40.770 Base-Backbone interact. energy: 0.113 local terms energy: -76.093861 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -448.593248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.593248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.593248 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.281 local terms energy: -141.316370 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -439.364758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.364758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.364758 (E_RNA) where: Base-Base interactions energy: -289.266 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.260 local terms energy: -149.838759 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -431.712747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.712747 (E_RNA) where: Base-Base interactions energy: -294.428 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.245 local terms energy: -137.039373 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -422.475349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.475349 (E_RNA) where: Base-Base interactions energy: -289.168 where: short stacking energy: -131.159 Base-Backbone interact. energy: -0.725 local terms energy: -132.582772 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -20.725 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: 321 Temperature: 1.100000 Total energy: -392.877883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.877883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.877883 (E_RNA) where: Base-Base interactions energy: -257.591 where: short stacking energy: -119.357 Base-Backbone interact. energy: -0.045 local terms energy: -135.241992 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.747 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -386.861184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.861184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.861184 (E_RNA) where: Base-Base interactions energy: -261.405 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.042 local terms energy: -125.413691 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -36.935 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -374.486051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.486051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.486051 (E_RNA) where: Base-Base interactions energy: -255.035 where: short stacking energy: -114.010 Base-Backbone interact. energy: 1.195 local terms energy: -120.646614 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -177.482341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.482341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.482341 (E_RNA) where: Base-Base interactions energy: -91.615 where: short stacking energy: -60.418 Base-Backbone interact. energy: -0.287 local terms energy: -85.580882 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -8.979 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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -129.110291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.110291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.110291 (E_RNA) where: Base-Base interactions energy: -52.085 where: short stacking energy: -41.590 Base-Backbone interact. energy: 6.614 local terms energy: -83.639511 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -142.266977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.266977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.266977 (E_RNA) where: Base-Base interactions energy: -55.241 where: short stacking energy: -41.547 Base-Backbone interact. energy: -3.163 local terms energy: -83.862699 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -437.652205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.652205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.652205 (E_RNA) where: Base-Base interactions energy: -297.729 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.137 local terms energy: -139.786674 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -442.993458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.993458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.993458 (E_RNA) where: Base-Base interactions energy: -301.722 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.256 local terms energy: -141.015406 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.019 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -432.068130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.068130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.068130 (E_RNA) where: Base-Base interactions energy: -296.112 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.655 local terms energy: -135.301220 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.583 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -399.507424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.507424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.507424 (E_RNA) where: Base-Base interactions energy: -270.436 where: short stacking energy: -129.471 Base-Backbone interact. energy: 3.104 local terms energy: -132.174944 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -389.477151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477151 (E_RNA) where: Base-Base interactions energy: -259.622 where: short stacking energy: -112.053 Base-Backbone interact. energy: 1.107 local terms energy: -130.962085 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -31.249 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -382.915828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.915828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.915828 (E_RNA) where: Base-Base interactions energy: -263.644 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.194 local terms energy: -119.078327 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -31.586 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -375.531324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.531324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.531324 (E_RNA) where: Base-Base interactions energy: -249.977 where: short stacking energy: -110.080 Base-Backbone interact. energy: -0.745 local terms energy: -124.808874 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -163.787797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.787797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.787797 (E_RNA) where: Base-Base interactions energy: -75.457 where: short stacking energy: -66.328 Base-Backbone interact. energy: -0.624 local terms energy: -87.706838 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -12.603 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -144.248893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.248893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.248893 (E_RNA) where: Base-Base interactions energy: -55.804 where: short stacking energy: -52.178 Base-Backbone interact. energy: 0.707 local terms energy: -89.151790 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -133.936493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.936493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.936493 (E_RNA) where: Base-Base interactions energy: -52.597 where: short stacking energy: -39.815 Base-Backbone interact. energy: 2.730 local terms energy: -84.068891 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -441.660136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.660136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.660136 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.015 local terms energy: -147.828125 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.798 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -448.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.855605 (E_RNA) where: Base-Base interactions energy: -309.581 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.976 local terms energy: -138.297864 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -434.015393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.015393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.015393 (E_RNA) where: Base-Base interactions energy: -296.077 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.064 local terms energy: -137.874140 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -42.696 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -414.716078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.716078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716078 (E_RNA) where: Base-Base interactions energy: -277.999 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.451 local terms energy: -136.266509 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -392.749162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.749162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749162 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.041 local terms energy: -135.046370 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -34.540 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -390.140680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140680 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.227 local terms energy: -128.111942 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.719 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -384.064023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.064023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.064023 (E_RNA) where: Base-Base interactions energy: -261.434 where: short stacking energy: -121.784 Base-Backbone interact. energy: -1.583 local terms energy: -121.046808 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -148.263942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.263942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.263942 (E_RNA) where: Base-Base interactions energy: -71.642 where: short stacking energy: -68.223 Base-Backbone interact. energy: -0.346 local terms energy: -76.276517 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -152.939368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.939368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.939368 (E_RNA) where: Base-Base interactions energy: -68.011 where: short stacking energy: -42.777 Base-Backbone interact. energy: -1.061 local terms energy: -83.866941 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: 9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -133.246158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.246158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.246158 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.268 local terms energy: -81.861132 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -10.090 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -460.604727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.604727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.604727 (E_RNA) where: Base-Base interactions energy: -311.784 where: short stacking energy: -133.597 Base-Backbone interact. energy: -2.164 local terms energy: -146.657413 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -437.414481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.414481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.414481 (E_RNA) where: Base-Base interactions energy: -296.745 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.002 local terms energy: -140.666870 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -425.154350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.154350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.154350 (E_RNA) where: Base-Base interactions energy: -276.597 where: short stacking energy: -127.662 Base-Backbone interact. energy: -0.681 local terms energy: -147.876022 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -26.334 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -404.765517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.765517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.765517 (E_RNA) where: Base-Base interactions energy: -270.490 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.182 local terms energy: -134.093819 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -37.036 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: 324 Temperature: 1.100000 Total energy: -406.759372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.759372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.759372 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.237 local terms energy: -136.710764 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -390.358921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.358921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.358921 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -128.866 Base-Backbone interact. energy: -0.101 local terms energy: -128.430194 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -371.085193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.085193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.085193 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -111.007 Base-Backbone interact. energy: 0.266 local terms energy: -133.570720 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -128.115488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.115488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.115488 (E_RNA) where: Base-Base interactions energy: -48.351 where: short stacking energy: -45.570 Base-Backbone interact. energy: 1.721 local terms energy: -81.485505 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: 0.177 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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -137.184361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.184361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.184361 (E_RNA) where: Base-Base interactions energy: -38.144 where: short stacking energy: -38.144 Base-Backbone interact. energy: -0.419 local terms energy: -98.620727 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -131.235024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.235024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.235024 (E_RNA) where: Base-Base interactions energy: -56.040 where: short stacking energy: -52.167 Base-Backbone interact. energy: -0.828 local terms energy: -74.366818 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -450.647917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.647917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.647917 (E_RNA) where: Base-Base interactions energy: -313.165 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.624 local terms energy: -136.859533 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.714 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -431.164204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.164204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.164204 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.002 local terms energy: -144.705643 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -424.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.686953 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -137.252 Base-Backbone interact. energy: -0.039 local terms energy: -136.258115 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -408.983578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.983578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.983578 (E_RNA) where: Base-Base interactions energy: -284.290 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.086 local terms energy: -124.608297 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -397.485053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.485053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.485053 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -126.315 Base-Backbone interact. energy: 0.604 local terms energy: -129.962879 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.625 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -392.799034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.799034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.799034 (E_RNA) where: Base-Base interactions energy: -263.182 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.223 local terms energy: -129.394018 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -367.741986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.741986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.741986 (E_RNA) where: Base-Base interactions energy: -246.322 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.136 local terms energy: -121.284059 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -140.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.900922 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -50.150 Base-Backbone interact. energy: -0.792 local terms energy: -89.959009 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -141.582546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.582546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.582546 (E_RNA) where: Base-Base interactions energy: -54.448 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.504 local terms energy: -86.630454 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -0.406 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: 325 Temperature: 1.350000 Total energy: -131.690056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.690056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.690056 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.394 local terms energy: -68.361264 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -12.634 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -449.023516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.023516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.023516 (E_RNA) where: Base-Base interactions energy: -311.165 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.199 local terms energy: -137.659211 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -428.470040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.470040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.470040 (E_RNA) where: Base-Base interactions energy: -284.307 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.086 local terms energy: -144.077450 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -415.825530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.825530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.825530 (E_RNA) where: Base-Base interactions energy: -288.306 where: short stacking energy: -138.499 Base-Backbone interact. energy: 0.840 local terms energy: -128.359728 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -22.991 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -419.659523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.659523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.659523 (E_RNA) where: Base-Base interactions energy: -280.902 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.003 local terms energy: -138.754354 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -389.931376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.931376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.931376 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -115.737 Base-Backbone interact. energy: 0.591 local terms energy: -127.150234 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -393.667930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.667930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.667930 (E_RNA) where: Base-Base interactions energy: -272.636 where: short stacking energy: -124.287 Base-Backbone interact. energy: 0.674 local terms energy: -121.705679 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -378.386915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386915 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.262 local terms energy: -132.765713 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -36.581 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -134.233947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.233947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.233947 (E_RNA) where: Base-Base interactions energy: -47.326 where: short stacking energy: -38.587 Base-Backbone interact. energy: -1.060 local terms energy: -85.847436 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -152.626415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.626415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.626415 (E_RNA) where: Base-Base interactions energy: -64.864 where: short stacking energy: -53.740 Base-Backbone interact. energy: 0.899 local terms energy: -88.661860 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.711 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -123.904738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.904738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.904738 (E_RNA) where: Base-Base interactions energy: -52.623 where: short stacking energy: -31.784 Base-Backbone interact. energy: -0.904 local terms energy: -70.377533 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: 2.435 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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -453.760134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.760134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.760134 (E_RNA) where: Base-Base interactions energy: -306.056 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.155 local terms energy: -147.549225 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -433.953486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.953486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.953486 (E_RNA) where: Base-Base interactions energy: -294.280 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.245 local terms energy: -139.428374 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -408.260505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.260505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.260505 (E_RNA) where: Base-Base interactions energy: -265.389 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.027 local terms energy: -142.844296 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.414 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: 327 Temperature: 1.050000 Total energy: -400.980981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.980981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.980981 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -127.001 Base-Backbone interact. energy: -0.095 local terms energy: -139.173388 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -32.590 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -422.054138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.054138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.054138 (E_RNA) where: Base-Base interactions energy: -278.769 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.096 local terms energy: -143.188789 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -377.445155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445155 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.418 local terms energy: -120.686379 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -373.585064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.585064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.585064 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.778 local terms energy: -131.092223 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -221.772310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.772310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.772310 (E_RNA) where: Base-Base interactions energy: -126.811 where: short stacking energy: -69.492 Base-Backbone interact. energy: -0.199 local terms energy: -94.761679 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -13.099 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -141.531620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.531620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.531620 (E_RNA) where: Base-Base interactions energy: -54.134 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.238 local terms energy: -87.159175 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -11.752 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: 327 Temperature: 1.350000 Total energy: -169.679383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.679383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.679383 (E_RNA) where: Base-Base interactions energy: -95.289 where: short stacking energy: -36.546 Base-Backbone interact. energy: 0.093 local terms energy: -74.482595 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -5.017 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -438.185881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.185881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.185881 (E_RNA) where: Base-Base interactions energy: -287.118 where: short stacking energy: -141.638 Base-Backbone interact. energy: 1.287 local terms energy: -152.355407 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -42.609 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -440.485492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.485492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.485492 (E_RNA) where: Base-Base interactions energy: -303.247 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.053 local terms energy: -137.184791 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -40.373 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -412.597978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.597978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.597978 (E_RNA) where: Base-Base interactions energy: -273.583 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.729 local terms energy: -138.285851 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -403.894132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.894132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.894132 (E_RNA) where: Base-Base interactions energy: -274.282 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.720 local terms energy: -128.892837 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -412.735775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.735775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.735775 (E_RNA) where: Base-Base interactions energy: -278.283 where: short stacking energy: -117.577 Base-Backbone interact. energy: 1.415 local terms energy: -135.867692 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -386.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.233483 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -122.309 Base-Backbone interact. energy: 0.419 local terms energy: -126.236022 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -35.902 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -377.234368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.234368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.234368 (E_RNA) where: Base-Base interactions energy: -255.969 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.051 local terms energy: -121.214653 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -281.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.097958 (E_RNA) where: Base-Base interactions energy: -171.120 where: short stacking energy: -79.498 Base-Backbone interact. energy: -1.064 local terms energy: -108.914409 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.636 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -172.581512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.581512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.581512 (E_RNA) where: Base-Base interactions energy: -94.402 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.377 local terms energy: -77.802851 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 3.012 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -159.037570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.037570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.037570 (E_RNA) where: Base-Base interactions energy: -75.419 where: short stacking energy: -50.360 Base-Backbone interact. energy: 1.577 local terms energy: -85.195422 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -439.962104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.962104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.962104 (E_RNA) where: Base-Base interactions energy: -294.798 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.006 local terms energy: -145.158532 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.826 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -431.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.550130 (E_RNA) where: Base-Base interactions energy: -290.000 where: short stacking energy: -148.730 Base-Backbone interact. energy: 0.050 local terms energy: -141.599939 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -440.990502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.990502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.990502 (E_RNA) where: Base-Base interactions energy: -306.218 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.398 local terms energy: -134.373846 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -41.126 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -417.777112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.777112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.777112 (E_RNA) where: Base-Base interactions energy: -286.925 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.416 local terms energy: -130.435290 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -388.079552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.079552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.079552 (E_RNA) where: Base-Base interactions energy: -253.748 where: short stacking energy: -114.884 Base-Backbone interact. energy: 0.942 local terms energy: -135.274130 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -384.060452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.060452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.060452 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.479 local terms energy: -132.526357 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -382.482742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.482742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.482742 (E_RNA) where: Base-Base interactions energy: -260.249 where: short stacking energy: -124.751 Base-Backbone interact. energy: -0.365 local terms energy: -121.868013 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -31.788 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -266.691543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.691543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.691543 (E_RNA) where: Base-Base interactions energy: -166.825 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.305 local terms energy: -99.562246 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -188.657904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.657904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.657904 (E_RNA) where: Base-Base interactions energy: -96.284 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.406 local terms energy: -91.967864 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -160.496291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.496291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.496291 (E_RNA) where: Base-Base interactions energy: -74.467 where: short stacking energy: -45.235 Base-Backbone interact. energy: 0.936 local terms energy: -86.964628 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -434.462239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.462239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.462239 (E_RNA) where: Base-Base interactions energy: -301.225 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.244 local terms energy: -132.993015 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.827 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -429.889863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.889863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.889863 (E_RNA) where: Base-Base interactions energy: -285.438 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.867 local terms energy: -143.584930 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -41.500 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -442.673393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.673393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673393 (E_RNA) where: Base-Base interactions energy: -309.332 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.363 local terms energy: -132.977868 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -36.248 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -427.312255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.312255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.312255 (E_RNA) where: Base-Base interactions energy: -290.897 where: short stacking energy: -136.687 Base-Backbone interact. energy: 0.982 local terms energy: -137.397407 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -394.896597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.896597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.896597 (E_RNA) where: Base-Base interactions energy: -266.010 where: short stacking energy: -126.622 Base-Backbone interact. energy: 0.130 local terms energy: -129.016533 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.527 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -379.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.291122 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -114.981 Base-Backbone interact. energy: -0.937 local terms energy: -116.304327 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -390.345360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.345360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.345360 (E_RNA) where: Base-Base interactions energy: -266.352 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.704 local terms energy: -123.289856 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -256.672554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.672554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.672554 (E_RNA) where: Base-Base interactions energy: -147.027 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.231 local terms energy: -109.414812 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -136.865072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.865072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.865072 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -51.589 Base-Backbone interact. energy: -0.175 local terms energy: -77.675014 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -0.250 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: 330 Temperature: 1.350000 Total energy: -129.041079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.041079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.041079 (E_RNA) where: Base-Base interactions energy: -56.898 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.314 local terms energy: -71.829068 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -426.600937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.600937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.600937 (E_RNA) where: Base-Base interactions energy: -281.241 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.041 local terms energy: -145.318639 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -431.306634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.306634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.306634 (E_RNA) where: Base-Base interactions energy: -293.200 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.045 local terms energy: -138.061683 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -436.575039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.575039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.575039 (E_RNA) where: Base-Base interactions energy: -302.785 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.186 local terms energy: -133.604378 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -13.860 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -422.488017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.488017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.488017 (E_RNA) where: Base-Base interactions energy: -288.889 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.636 local terms energy: -132.962956 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -393.619711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.619711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.619711 (E_RNA) where: Base-Base interactions energy: -261.466 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.256 local terms energy: -131.897702 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -385.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.097339 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.265 local terms energy: -129.941570 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -376.645807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.645807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.645807 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.324 local terms energy: -118.932633 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.523 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -258.661210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.661210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.661210 (E_RNA) where: Base-Base interactions energy: -152.051 where: short stacking energy: -76.831 Base-Backbone interact. energy: -1.399 local terms energy: -105.211307 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -141.057635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.057635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.057635 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -48.822 Base-Backbone interact. energy: -0.403 local terms energy: -73.997791 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -123.235947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.235947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.235947 (E_RNA) where: Base-Base interactions energy: -44.365 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.862 local terms energy: -78.008728 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -446.739484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.739484 (E_RNA) where: Base-Base interactions energy: -299.781 where: short stacking energy: -140.400 Base-Backbone interact. energy: -1.150 local terms energy: -145.808035 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -420.024419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.024419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.024419 (E_RNA) where: Base-Base interactions energy: -277.012 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.846 local terms energy: -142.166640 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.515 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: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -442.870858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.870858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.870858 (E_RNA) where: Base-Base interactions energy: -308.595 where: short stacking energy: -123.277 Base-Backbone interact. energy: -0.024 local terms energy: -134.252367 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -419.845643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.845643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.845643 (E_RNA) where: Base-Base interactions energy: -280.635 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.241 local terms energy: -138.969836 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -394.044078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.044078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.044078 (E_RNA) where: Base-Base interactions energy: -280.830 where: short stacking energy: -134.596 Base-Backbone interact. energy: -1.150 local terms energy: -112.064333 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -382.561965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.561965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.561965 (E_RNA) where: Base-Base interactions energy: -264.713 where: short stacking energy: -126.081 Base-Backbone interact. energy: -0.120 local terms energy: -117.729377 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -390.791381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791381 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -124.116 Base-Backbone interact. energy: 0.253 local terms energy: -123.234972 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -35.522 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -258.509003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.509003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.509003 (E_RNA) where: Base-Base interactions energy: -155.159 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.612 local terms energy: -102.737951 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -131.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.457322 (E_RNA) where: Base-Base interactions energy: -49.541 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.359 local terms energy: -81.556787 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -134.047476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.047476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.047476 (E_RNA) where: Base-Base interactions energy: -49.701 where: short stacking energy: -42.976 Base-Backbone interact. energy: -0.461 local terms energy: -83.885309 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -0.282 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -432.721193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.721193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.721193 (E_RNA) where: Base-Base interactions energy: -284.641 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.105 local terms energy: -147.975524 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -430.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.314824 (E_RNA) where: Base-Base interactions energy: -293.448 where: short stacking energy: -129.791 Base-Backbone interact. energy: -0.016 local terms energy: -136.850864 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.467 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -401.132656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.132656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.132656 (E_RNA) where: Base-Base interactions energy: -263.929 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.577 local terms energy: -136.626353 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.529 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -410.963623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.963623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.963623 (E_RNA) where: Base-Base interactions energy: -275.474 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.054 local terms energy: -135.435363 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -413.685115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.685115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.685115 (E_RNA) where: Base-Base interactions energy: -273.149 where: short stacking energy: -125.957 Base-Backbone interact. energy: -1.145 local terms energy: -139.390743 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -40.379 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -380.560398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.560398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.560398 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.418 local terms energy: -127.712992 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -372.491773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.491773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.491773 (E_RNA) where: Base-Base interactions energy: -256.771 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.350 local terms energy: -115.370856 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -264.611797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.611797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.611797 (E_RNA) where: Base-Base interactions energy: -153.388 where: short stacking energy: -77.298 Base-Backbone interact. energy: 1.120 local terms energy: -112.343549 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -123.989791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.989791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.989791 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -20.271 Base-Backbone interact. energy: -0.553 local terms energy: -79.624926 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: 6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -116.937316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.937316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.937316 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.307 local terms energy: -75.965683 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -451.897881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.897881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.897881 (E_RNA) where: Base-Base interactions energy: -307.852 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.663 local terms energy: -143.382798 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -39.508 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -419.105789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.105789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105789 (E_RNA) where: Base-Base interactions energy: -279.207 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.566 local terms energy: -139.332962 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.844 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -418.226345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.226345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.226345 (E_RNA) where: Base-Base interactions energy: -285.631 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.205 local terms energy: -132.389781 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -403.876816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.876816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.876816 (E_RNA) where: Base-Base interactions energy: -276.110 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.119 local terms energy: -127.647622 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.925 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -416.469136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.469136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.469136 (E_RNA) where: Base-Base interactions energy: -279.785 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.464 local terms energy: -136.220047 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -386.878128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.878128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.878128 (E_RNA) where: Base-Base interactions energy: -251.076 where: short stacking energy: -113.969 Base-Backbone interact. energy: 0.531 local terms energy: -136.333028 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -382.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.302947 (E_RNA) where: Base-Base interactions energy: -256.171 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.231 local terms energy: -125.900269 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -292.665424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.665424 (E_RNA) where: Base-Base interactions energy: -170.260 where: short stacking energy: -98.668 Base-Backbone interact. energy: -0.044 local terms energy: -122.361548 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -142.329176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.329176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.329176 (E_RNA) where: Base-Base interactions energy: -59.189 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.143 local terms energy: -82.996893 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -10.786 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -126.096558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.096558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.096558 (E_RNA) where: Base-Base interactions energy: -58.702 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.239 local terms energy: -67.155242 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -451.589635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.589635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.589635 (E_RNA) where: Base-Base interactions energy: -310.264 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.237 local terms energy: -141.088679 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -418.324001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.324001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.324001 (E_RNA) where: Base-Base interactions energy: -290.959 where: short stacking energy: -135.381 Base-Backbone interact. energy: 0.505 local terms energy: -127.869581 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -419.073197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.073197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.073197 (E_RNA) where: Base-Base interactions energy: -282.726 where: short stacking energy: -132.006 Base-Backbone interact. energy: 0.035 local terms energy: -136.381766 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -30.514 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -415.852863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.852863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.852863 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.387 local terms energy: -119.844698 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -402.908742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.908742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908742 (E_RNA) where: Base-Base interactions energy: -270.159 where: short stacking energy: -119.107 Base-Backbone interact. energy: -0.001 local terms energy: -132.748887 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -380.211685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.211685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.211685 (E_RNA) where: Base-Base interactions energy: -255.386 where: short stacking energy: -108.068 Base-Backbone interact. energy: 0.684 local terms energy: -125.510347 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -370.094592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.094592 (E_RNA) where: Base-Base interactions energy: -250.578 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.042 local terms energy: -119.474542 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -252.092427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.092427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.092427 (E_RNA) where: Base-Base interactions energy: -146.766 where: short stacking energy: -87.317 Base-Backbone interact. energy: -0.085 local terms energy: -105.240903 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -23.387 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -142.732635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.732635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.732635 (E_RNA) where: Base-Base interactions energy: -54.189 where: short stacking energy: -53.863 Base-Backbone interact. energy: 1.041 local terms energy: -89.584663 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -9.092 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -134.331036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.331036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.331036 (E_RNA) where: Base-Base interactions energy: -51.791 where: short stacking energy: -31.583 Base-Backbone interact. energy: -0.140 local terms energy: -82.400612 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -9.324 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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -451.851466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.851466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.851466 (E_RNA) where: Base-Base interactions energy: -309.450 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.491 local terms energy: -141.910275 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -437.015016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.015016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.015016 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.111 local terms energy: -140.966456 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -433.252553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.252553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.252553 (E_RNA) where: Base-Base interactions energy: -302.222 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.354 local terms energy: -130.676465 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -420.246863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.246863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.246863 (E_RNA) where: Base-Base interactions energy: -281.402 where: short stacking energy: -123.432 Base-Backbone interact. energy: -1.260 local terms energy: -137.584718 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -34.125 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -407.195580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.195580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.195580 (E_RNA) where: Base-Base interactions energy: -277.622 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.651 local terms energy: -128.922614 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -387.811287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.811287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.811287 (E_RNA) where: Base-Base interactions energy: -258.671 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.222 local terms energy: -128.918559 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -32.926 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -362.804500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.804500 (E_RNA) where: Base-Base interactions energy: -255.314 where: short stacking energy: -113.464 Base-Backbone interact. energy: 0.586 local terms energy: -108.076683 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.451 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -274.844535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.844535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.844535 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -97.838 Base-Backbone interact. energy: -0.125 local terms energy: -102.932067 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -123.077716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.077716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.077716 (E_RNA) where: Base-Base interactions energy: -41.725 where: short stacking energy: -36.784 Base-Backbone interact. energy: -0.243 local terms energy: -81.109752 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -131.826347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.826347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.826347 (E_RNA) where: Base-Base interactions energy: -44.474 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.161 local terms energy: -87.192022 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -452.113610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.113610 (E_RNA) where: Base-Base interactions energy: -304.437 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.994 local terms energy: -146.681853 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -43.111 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: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -440.683928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.683928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.683928 (E_RNA) where: Base-Base interactions energy: -309.667 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.255 local terms energy: -130.762502 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -37.344 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -417.271107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.271107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.271107 (E_RNA) where: Base-Base interactions energy: -275.144 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.412 local terms energy: -141.714695 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -407.038194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.038194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.038194 (E_RNA) where: Base-Base interactions energy: -285.405 where: short stacking energy: -126.304 Base-Backbone interact. energy: 0.805 local terms energy: -122.437470 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -412.398459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.398459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398459 (E_RNA) where: Base-Base interactions energy: -278.093 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.367 local terms energy: -133.938854 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -373.300353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.300353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.300353 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.153 local terms energy: -126.797700 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -30.057 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -385.120206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.120206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.120206 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.434 local terms energy: -119.709501 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.923 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -261.221022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.221022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.221022 (E_RNA) where: Base-Base interactions energy: -147.995 where: short stacking energy: -80.292 Base-Backbone interact. energy: 0.363 local terms energy: -113.588225 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -127.495843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.495843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.495843 (E_RNA) where: Base-Base interactions energy: -49.858 where: short stacking energy: -36.621 Base-Backbone interact. energy: 1.140 local terms energy: -78.777407 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -129.521636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.521636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.521636 (E_RNA) where: Base-Base interactions energy: -45.499 where: short stacking energy: -33.407 Base-Backbone interact. energy: -0.261 local terms energy: -83.762203 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -2.902 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: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -414.874685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.874685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.874685 (E_RNA) where: Base-Base interactions energy: -285.246 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.293 local terms energy: -129.335367 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -31.308 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -443.385620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.385620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.385620 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.014 local terms energy: -142.276186 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -425.771806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.771806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.771806 (E_RNA) where: Base-Base interactions energy: -285.406 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.637 local terms energy: -139.728587 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -39.270 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: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -418.762298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.762298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.762298 (E_RNA) where: Base-Base interactions energy: -278.383 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.101 local terms energy: -140.277908 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.497 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -387.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.147169 (E_RNA) where: Base-Base interactions energy: -259.555 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.874 local terms energy: -126.717714 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -30.063 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -382.226444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226444 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.111 local terms energy: -119.356689 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -15.170 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -374.188566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.188566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.188566 (E_RNA) where: Base-Base interactions energy: -262.581 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.352 local terms energy: -111.255075 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -238.913696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.913696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.913696 (E_RNA) where: Base-Base interactions energy: -152.553 where: short stacking energy: -78.613 Base-Backbone interact. energy: 0.578 local terms energy: -86.938888 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -137.562932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.562932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.562932 (E_RNA) where: Base-Base interactions energy: -64.412 where: short stacking energy: -58.871 Base-Backbone interact. energy: 2.313 local terms energy: -75.463829 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -128.095814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.095814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.095814 (E_RNA) where: Base-Base interactions energy: -41.663 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.498 local terms energy: -85.934461 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -426.161987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.161987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.161987 (E_RNA) where: Base-Base interactions energy: -287.840 where: short stacking energy: -127.677 Base-Backbone interact. energy: -1.378 local terms energy: -136.944410 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -35.080 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -441.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.690185 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.402 local terms energy: -152.176730 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -432.968878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.968878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.968878 (E_RNA) where: Base-Base interactions energy: -296.316 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.296 local terms energy: -136.357005 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -414.806093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.806093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.806093 (E_RNA) where: Base-Base interactions energy: -282.131 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.110 local terms energy: -132.565197 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.818 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -394.876154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.876154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876154 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.432 local terms energy: -115.136032 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -29.810 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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -376.999350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.999350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.999350 (E_RNA) where: Base-Base interactions energy: -249.467 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.081 local terms energy: -127.451939 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.117 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -371.450761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.450761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.450761 (E_RNA) where: Base-Base interactions energy: -239.169 where: short stacking energy: -98.310 Base-Backbone interact. energy: -0.306 local terms energy: -131.975589 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -145.874912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.874912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.874912 (E_RNA) where: Base-Base interactions energy: -64.915 where: short stacking energy: -44.719 Base-Backbone interact. energy: 1.143 local terms energy: -82.103030 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -3.945 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: 339 Temperature: 1.300000 Total energy: -218.451144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.451144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.451144 (E_RNA) where: Base-Base interactions energy: -126.346 where: short stacking energy: -60.016 Base-Backbone interact. energy: -1.137 local terms energy: -90.968232 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -9.840 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -124.011709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.011709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.011709 (E_RNA) where: Base-Base interactions energy: -38.213 where: short stacking energy: -33.816 Base-Backbone interact. energy: -0.375 local terms energy: -85.424052 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -463.333608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.333608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333608 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -139.368 Base-Backbone interact. energy: -1.153 local terms energy: -152.830931 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -46.007 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -413.493842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.493842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.493842 (E_RNA) where: Base-Base interactions energy: -283.018 where: short stacking energy: -113.358 Base-Backbone interact. energy: -0.256 local terms energy: -130.219512 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.103 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -436.399867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.399867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.399867 (E_RNA) where: Base-Base interactions energy: -292.342 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.014 local terms energy: -144.043637 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -40.418 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -401.286242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.286242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.286242 (E_RNA) where: Base-Base interactions energy: -270.569 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.863 local terms energy: -129.853669 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -385.016030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.016030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.016030 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.026 local terms energy: -127.179556 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -31.716 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -378.218018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.218018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.218018 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -110.427 Base-Backbone interact. energy: -0.177 local terms energy: -121.338431 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -31.445 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -375.446272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.446272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.446272 (E_RNA) where: Base-Base interactions energy: -256.562 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.036 local terms energy: -118.848854 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -141.217132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.217132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.217132 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -52.037 Base-Backbone interact. energy: -0.199 local terms energy: -88.129901 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -216.195787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.195787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.195787 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.456 local terms energy: -95.116555 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -124.505245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.505245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.505245 (E_RNA) where: Base-Base interactions energy: -41.257 where: short stacking energy: -28.877 Base-Backbone interact. energy: 0.081 local terms energy: -83.329299 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -455.095237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.095237 (E_RNA) where: Base-Base interactions energy: -311.453 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.398 local terms energy: -143.244645 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.804 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -437.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.375998 (E_RNA) where: Base-Base interactions energy: -288.215 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.126 local terms energy: -149.035351 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -41.779 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -403.439178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.439178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.439178 (E_RNA) where: Base-Base interactions energy: -271.817 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.856 local terms energy: -130.765913 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -383.391937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391937 (E_RNA) where: Base-Base interactions energy: -255.430 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.047 local terms energy: -127.915293 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -26.657 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -377.223025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.223025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.223025 (E_RNA) where: Base-Base interactions energy: -255.347 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.014 local terms energy: -121.861824 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -391.839793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839793 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.037 local terms energy: -121.767159 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -30.163 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -374.442103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.442103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.442103 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.601 local terms energy: -110.025456 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -259.079379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.079379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.079379 (E_RNA) where: Base-Base interactions energy: -153.462 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.878 local terms energy: -104.739423 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -18.181 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: 341 Temperature: 1.300000 Total energy: -146.253096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.253096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.253096 (E_RNA) where: Base-Base interactions energy: -59.807 where: short stacking energy: -45.636 Base-Backbone interact. energy: 2.022 local terms energy: -88.468168 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -117.381410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.381410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.381410 (E_RNA) where: Base-Base interactions energy: -45.000 where: short stacking energy: -35.801 Base-Backbone interact. energy: 4.914 local terms energy: -77.295287 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -460.841727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.841727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.841727 (E_RNA) where: Base-Base interactions energy: -318.292 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.210 local terms energy: -142.339858 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -453.970476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.970476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.970476 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -140.203 Base-Backbone interact. energy: -0.246 local terms energy: -146.431566 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -397.850104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.850104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.850104 (E_RNA) where: Base-Base interactions energy: -267.066 where: short stacking energy: -124.737 Base-Backbone interact. energy: 0.848 local terms energy: -131.632789 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -398.466414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.466414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.466414 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -114.950 Base-Backbone interact. energy: -0.195 local terms energy: -131.448353 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -399.617325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.617325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.617325 (E_RNA) where: Base-Base interactions energy: -266.656 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.736 local terms energy: -132.224575 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.847 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -391.682093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682093 (E_RNA) where: Base-Base interactions energy: -255.047 where: short stacking energy: -117.932 Base-Backbone interact. energy: -0.582 local terms energy: -136.052640 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -375.296263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.296263 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.052 local terms energy: -112.519351 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -257.940852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.940852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.940852 (E_RNA) where: Base-Base interactions energy: -152.847 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.904 local terms energy: -104.189213 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -136.602305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.602305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.602305 (E_RNA) where: Base-Base interactions energy: -58.031 where: short stacking energy: -41.589 Base-Backbone interact. energy: -0.114 local terms energy: -78.457501 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -121.367019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.367019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.367019 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -37.936 Base-Backbone interact. energy: -0.487 local terms energy: -82.943950 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -449.143768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.143768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.143768 (E_RNA) where: Base-Base interactions energy: -302.288 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.051 local terms energy: -146.805136 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -442.641407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.641407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.641407 (E_RNA) where: Base-Base interactions energy: -294.901 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.032 local terms energy: -147.708488 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.384 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -402.725430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.725430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.725430 (E_RNA) where: Base-Base interactions energy: -270.977 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.039 local terms energy: -131.709763 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -418.844485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.844485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.844485 (E_RNA) where: Base-Base interactions energy: -279.169 where: short stacking energy: -124.544 Base-Backbone interact. energy: -2.427 local terms energy: -137.248089 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -40.719 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -408.743573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.743573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.743573 (E_RNA) where: Base-Base interactions energy: -283.003 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.645 local terms energy: -125.095459 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -360.236088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.236088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.236088 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -116.456 Base-Backbone interact. energy: 1.779 local terms energy: -120.213369 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -375.636660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.636660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.636660 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -109.086 Base-Backbone interact. energy: -0.225 local terms energy: -113.088905 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -171.094108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.094108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.094108 (E_RNA) where: Base-Base interactions energy: -92.146 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.161 local terms energy: -78.787410 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -217.568172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.568172 (E_RNA) where: Base-Base interactions energy: -123.036 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.361 local terms energy: -94.171442 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -127.199668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.199668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.199668 (E_RNA) where: Base-Base interactions energy: -40.872 where: short stacking energy: -34.458 Base-Backbone interact. energy: 0.346 local terms energy: -86.673135 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -460.217011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.217011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217011 (E_RNA) where: Base-Base interactions energy: -300.296 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.741 local terms energy: -159.179745 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -439.701694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.701694 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -132.807 Base-Backbone interact. energy: -0.142 local terms energy: -132.883947 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -425.555896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.555896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.555896 (E_RNA) where: Base-Base interactions energy: -285.616 where: short stacking energy: -139.098 Base-Backbone interact. energy: -1.420 local terms energy: -138.519614 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -392.448418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.448418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.448418 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -127.231 Base-Backbone interact. energy: 1.219 local terms energy: -127.961095 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -396.380673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380673 (E_RNA) where: Base-Base interactions energy: -271.026 where: short stacking energy: -127.911 Base-Backbone interact. energy: -0.071 local terms energy: -125.283618 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -371.343963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.343963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.343963 (E_RNA) where: Base-Base interactions energy: -242.514 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.473 local terms energy: -128.356956 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -30.178 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -369.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.873019 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.324 local terms energy: -123.056854 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -158.737966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.737966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.737966 (E_RNA) where: Base-Base interactions energy: -67.157 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.716 local terms energy: -90.865109 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -9.049 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -232.396094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.396094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.396094 (E_RNA) where: Base-Base interactions energy: -138.303 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.114 local terms energy: -93.979061 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -136.220793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.220793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.220793 (E_RNA) where: Base-Base interactions energy: -55.300 where: short stacking energy: -38.204 Base-Backbone interact. energy: -0.863 local terms energy: -80.057675 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -0.953 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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -456.999856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999856 (E_RNA) where: Base-Base interactions energy: -303.875 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.544 local terms energy: -152.581357 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -426.995106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.995106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.995106 (E_RNA) where: Base-Base interactions energy: -282.189 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.284 local terms energy: -144.521684 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.020 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -435.941045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.941045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.941045 (E_RNA) where: Base-Base interactions energy: -299.287 where: short stacking energy: -141.788 Base-Backbone interact. energy: -0.000 local terms energy: -136.653655 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -40.550 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -390.068379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.068379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.068379 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -111.875 Base-Backbone interact. energy: -0.774 local terms energy: -125.002719 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -14.104 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -369.757259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.757259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.757259 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -109.617 Base-Backbone interact. energy: 2.070 local terms energy: -117.550190 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -376.043435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043435 (E_RNA) where: Base-Base interactions energy: -251.110 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.140 local terms energy: -124.793331 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -375.482925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.482925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.482925 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -115.755 Base-Backbone interact. energy: -0.065 local terms energy: -123.438139 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -231.376526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.376526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.376526 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -67.785 Base-Backbone interact. energy: 0.342 local terms energy: -98.627248 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -132.581684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.581684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.581684 (E_RNA) where: Base-Base interactions energy: -60.629 where: short stacking energy: -44.950 Base-Backbone interact. energy: -0.477 local terms energy: -71.475401 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -132.032592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.032592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.032592 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -24.319 Base-Backbone interact. energy: -0.667 local terms energy: -75.701289 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -455.450817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.450817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450817 (E_RNA) where: Base-Base interactions energy: -304.798 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.053 local terms energy: -150.600016 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -44.832 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -430.028013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.028013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.028013 (E_RNA) where: Base-Base interactions energy: -285.322 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.188 local terms energy: -144.517988 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -442.916967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.916967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.916967 (E_RNA) where: Base-Base interactions energy: -306.099 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.094 local terms energy: -136.724420 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -42.293 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -387.788665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.788665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.788665 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.212 local terms energy: -126.512649 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -391.400841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.400841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.400841 (E_RNA) where: Base-Base interactions energy: -270.079 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.385 local terms energy: -120.936511 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -371.078718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.078718 (E_RNA) where: Base-Base interactions energy: -257.767 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.201 local terms energy: -113.111229 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.719 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -384.659475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.659475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.659475 (E_RNA) where: Base-Base interactions energy: -267.157 where: short stacking energy: -116.848 Base-Backbone interact. energy: 5.221 local terms energy: -122.723608 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -247.434952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.434952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.434952 (E_RNA) where: Base-Base interactions energy: -153.807 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.226 local terms energy: -93.402206 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -134.933496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.933496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.933496 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -41.405 Base-Backbone interact. energy: 1.344 local terms energy: -89.097787 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -5.654 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -127.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.846120 (E_RNA) where: Base-Base interactions energy: -46.269 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.182 local terms energy: -81.394962 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -456.167285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.167285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.167285 (E_RNA) where: Base-Base interactions energy: -304.822 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.396 local terms energy: -150.950049 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -447.491164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.491164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491164 (E_RNA) where: Base-Base interactions energy: -293.827 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.044 local terms energy: -153.620145 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -433.382611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.382611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.382611 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -136.056 Base-Backbone interact. energy: 0.057 local terms energy: -153.338301 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -399.859699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.859699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.859699 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.152 local terms energy: -136.958828 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -392.014364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.014364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.014364 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -111.841 Base-Backbone interact. energy: -1.144 local terms energy: -128.963223 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -390.205546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.205546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.205546 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.390 local terms energy: -127.337455 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -377.800646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.800646 (E_RNA) where: Base-Base interactions energy: -249.476 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.322 local terms energy: -128.002614 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -33.168 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -273.163282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.163282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.163282 (E_RNA) where: Base-Base interactions energy: -167.397 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.138 local terms energy: -105.628363 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -131.976237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.976237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.976237 (E_RNA) where: Base-Base interactions energy: -47.330 where: short stacking energy: -39.170 Base-Backbone interact. energy: 0.783 local terms energy: -85.429112 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -3.865 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: 347 Temperature: 1.350000 Total energy: -127.044143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.044143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.044143 (E_RNA) where: Base-Base interactions energy: -51.121 where: short stacking energy: -51.249 Base-Backbone interact. energy: -0.256 local terms energy: -75.667325 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 1.814 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -455.145858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.145858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.145858 (E_RNA) where: Base-Base interactions energy: -321.633 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.340 local terms energy: -133.172817 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -39.488 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -439.454262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.454262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.454262 (E_RNA) where: Base-Base interactions energy: -294.115 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.360 local terms energy: -144.980193 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.604 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -414.891564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.891564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.891564 (E_RNA) where: Base-Base interactions energy: -276.516 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.511 local terms energy: -137.865282 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.778 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -398.812417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.812417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.812417 (E_RNA) where: Base-Base interactions energy: -284.413 where: short stacking energy: -118.790 Base-Backbone interact. energy: 0.542 local terms energy: -114.941408 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -31.871 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: 348 Temperature: 1.100000 Total energy: -388.231675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.231675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231675 (E_RNA) where: Base-Base interactions energy: -264.194 where: short stacking energy: -114.546 Base-Backbone interact. energy: 0.759 local terms energy: -124.796166 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -379.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.356259 (E_RNA) where: Base-Base interactions energy: -250.134 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.226 local terms energy: -128.996750 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -24.989 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -367.407764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.407764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.407764 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.622 local terms energy: -121.054199 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -31.159 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -267.499401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.499401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.499401 (E_RNA) where: Base-Base interactions energy: -166.226 where: short stacking energy: -80.101 Base-Backbone interact. energy: -0.577 local terms energy: -100.696448 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -130.455994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.455994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.455994 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.372 local terms energy: -79.938065 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -118.307283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.307283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.307283 (E_RNA) where: Base-Base interactions energy: -37.522 where: short stacking energy: -34.948 Base-Backbone interact. energy: 0.037 local terms energy: -80.821934 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -455.725779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.725779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.725779 (E_RNA) where: Base-Base interactions energy: -314.899 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.060 local terms energy: -140.766648 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -41.739 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -442.490287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.490287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.490287 (E_RNA) where: Base-Base interactions energy: -297.377 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.084 local terms energy: -145.029545 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -425.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.520398 (E_RNA) where: Base-Base interactions energy: -289.866 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.796 local terms energy: -134.858091 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -41.353 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -391.810159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810159 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.156 local terms energy: -132.148472 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -390.486473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.486473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.486473 (E_RNA) where: Base-Base interactions energy: -269.283 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.293 local terms energy: -120.910348 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -372.079092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.079092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.079092 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.187 local terms energy: -119.138251 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -381.003933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.003933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.003933 (E_RNA) where: Base-Base interactions energy: -251.137 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.016 local terms energy: -129.851358 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -280.135299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.135299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.135299 (E_RNA) where: Base-Base interactions energy: -187.760 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.637 local terms energy: -91.738596 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -127.487950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.487950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.487950 (E_RNA) where: Base-Base interactions energy: -59.106 where: short stacking energy: -33.244 Base-Backbone interact. energy: 1.570 local terms energy: -69.951730 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -132.146412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.146412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.146412 (E_RNA) where: Base-Base interactions energy: -46.495 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.228 local terms energy: -85.423777 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -441.367281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.367281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.367281 (E_RNA) where: Base-Base interactions energy: -292.757 where: short stacking energy: -135.600 Base-Backbone interact. energy: 0.621 local terms energy: -149.230941 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -445.955627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.955627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.955627 (E_RNA) where: Base-Base interactions energy: -313.188 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.405 local terms energy: -132.362645 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -38.612 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -441.502423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.502423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502423 (E_RNA) where: Base-Base interactions energy: -293.655 where: short stacking energy: -137.456 Base-Backbone interact. energy: -1.056 local terms energy: -146.791999 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -397.564118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.564118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.564118 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.321 local terms energy: -126.117214 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -385.450736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.450736 (E_RNA) where: Base-Base interactions energy: -253.299 where: short stacking energy: -117.055 Base-Backbone interact. energy: -1.237 local terms energy: -130.915399 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -384.613863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.613863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613863 (E_RNA) where: Base-Base interactions energy: -274.207 where: short stacking energy: -108.430 Base-Backbone interact. energy: -0.783 local terms energy: -109.623462 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -368.745981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745981 (E_RNA) where: Base-Base interactions energy: -255.204 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.267 local terms energy: -113.275481 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.709 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -263.811250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.811250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.811250 (E_RNA) where: Base-Base interactions energy: -166.803 where: short stacking energy: -70.237 Base-Backbone interact. energy: 0.374 local terms energy: -97.381963 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -14.238 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -130.503876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.503876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.503876 (E_RNA) where: Base-Base interactions energy: -55.795 where: short stacking energy: -52.565 Base-Backbone interact. energy: 0.588 local terms energy: -75.297265 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -124.777089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.777089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.777089 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.352 local terms energy: -77.428384 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -442.944700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.944700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944700 (E_RNA) where: Base-Base interactions energy: -295.231 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.273 local terms energy: -147.440814 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.555 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -444.222024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.222024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.222024 (E_RNA) where: Base-Base interactions energy: -299.697 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.491 local terms energy: -144.033510 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -444.394017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.394017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.394017 (E_RNA) where: Base-Base interactions energy: -310.272 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.539 local terms energy: -133.582795 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.743 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -377.961270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.961270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.961270 (E_RNA) where: Base-Base interactions energy: -259.191 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.044 local terms energy: -118.726374 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -395.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.572602 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.350 local terms energy: -121.542926 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -392.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.499084 (E_RNA) where: Base-Base interactions energy: -260.361 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.001 local terms energy: -132.136516 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -357.107275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.107275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.107275 (E_RNA) where: Base-Base interactions energy: -265.196 where: short stacking energy: -119.101 Base-Backbone interact. energy: 1.577 local terms energy: -93.488403 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -25.147 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -247.539227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.539227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.539227 (E_RNA) where: Base-Base interactions energy: -151.901 where: short stacking energy: -77.011 Base-Backbone interact. energy: -0.636 local terms energy: -95.002732 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -136.562113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.562113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.562113 (E_RNA) where: Base-Base interactions energy: -54.286 where: short stacking energy: -49.211 Base-Backbone interact. energy: -0.328 local terms energy: -81.947956 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -2.988 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -140.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.423093 (E_RNA) where: Base-Base interactions energy: -63.969 where: short stacking energy: -37.201 Base-Backbone interact. energy: -0.300 local terms energy: -76.153292 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -461.728541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.728541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.728541 (E_RNA) where: Base-Base interactions energy: -310.878 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.002 local terms energy: -150.849198 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -43.786 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -433.122123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.122123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.122123 (E_RNA) where: Base-Base interactions energy: -288.044 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.046 local terms energy: -145.032451 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -38.237 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -429.211482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.211482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.211482 (E_RNA) where: Base-Base interactions energy: -291.376 where: short stacking energy: -119.532 Base-Backbone interact. energy: -1.401 local terms energy: -136.434213 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -403.976131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.976131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.976131 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.679 local terms energy: -137.668203 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -406.562716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.562716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.562716 (E_RNA) where: Base-Base interactions energy: -271.871 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.048 local terms energy: -134.643558 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -387.528204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.528204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.528204 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.214 local terms energy: -129.042109 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -30.340 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -334.676444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.676444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676444 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.157 local terms energy: -119.496466 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -234.618125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.618125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.618125 (E_RNA) where: Base-Base interactions energy: -156.878 where: short stacking energy: -65.021 Base-Backbone interact. energy: -1.255 local terms energy: -76.484752 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -137.263841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.263841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.263841 (E_RNA) where: Base-Base interactions energy: -48.626 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.247 local terms energy: -88.390703 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -7.027 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -140.541648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.541648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.541648 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.810 local terms energy: -87.545005 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -446.226934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.226934 (E_RNA) where: Base-Base interactions energy: -302.092 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.729 local terms energy: -143.405736 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.360 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -440.623903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.623903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.623903 (E_RNA) where: Base-Base interactions energy: -304.822 where: short stacking energy: -127.452 Base-Backbone interact. energy: -0.105 local terms energy: -135.697654 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -33.940 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -419.283276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.283276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.283276 (E_RNA) where: Base-Base interactions energy: -278.501 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.033 local terms energy: -140.749627 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -39.748 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -420.169170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.169170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.169170 (E_RNA) where: Base-Base interactions energy: -283.952 where: short stacking energy: -129.928 Base-Backbone interact. energy: -0.291 local terms energy: -135.925531 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.384 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -402.732158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.732158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.732158 (E_RNA) where: Base-Base interactions energy: -277.549 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.054 local terms energy: -125.128481 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -30.973 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -377.635868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.635868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635868 (E_RNA) where: Base-Base interactions energy: -245.353 where: short stacking energy: -109.362 Base-Backbone interact. energy: -0.021 local terms energy: -132.261442 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -348.975089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.975089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.975089 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -96.600 Base-Backbone interact. energy: -0.205 local terms energy: -118.251854 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -29.957 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -252.427474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.427474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.427474 (E_RNA) where: Base-Base interactions energy: -161.918 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.401 local terms energy: -90.107795 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -140.425914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.425914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.425914 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -50.735 Base-Backbone interact. energy: -0.604 local terms energy: -73.326046 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -134.221104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.221104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.221104 (E_RNA) where: Base-Base interactions energy: -50.972 where: short stacking energy: -48.666 Base-Backbone interact. energy: -0.257 local terms energy: -82.992360 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -450.870236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.870236 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -130.068 Base-Backbone interact. energy: -1.937 local terms energy: -134.512309 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -426.178254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.178254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.178254 (E_RNA) where: Base-Base interactions energy: -278.559 where: short stacking energy: -124.406 Base-Backbone interact. energy: -0.245 local terms energy: -147.374405 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -423.300524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.300524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.300524 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.077 local terms energy: -144.251500 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.563 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -410.302126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.302126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.302126 (E_RNA) where: Base-Base interactions energy: -277.016 where: short stacking energy: -118.636 Base-Backbone interact. energy: 0.038 local terms energy: -133.324091 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -404.983121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.983121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.983121 (E_RNA) where: Base-Base interactions energy: -272.222 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.162 local terms energy: -132.598942 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -388.837674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.837674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.837674 (E_RNA) where: Base-Base interactions energy: -267.868 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.479 local terms energy: -120.490220 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -28.561 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: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -383.918005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.918005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918005 (E_RNA) where: Base-Base interactions energy: -257.115 where: short stacking energy: -125.170 Base-Backbone interact. energy: 2.088 local terms energy: -128.891404 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -31.427 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -268.609919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.609919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609919 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -89.307 Base-Backbone interact. energy: -0.203 local terms energy: -90.036169 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -130.906359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.906359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.906359 (E_RNA) where: Base-Base interactions energy: -55.639 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.966 local terms energy: -74.301770 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -116.330460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.330460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.330460 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -37.013 Base-Backbone interact. energy: 4.211 local terms energy: -81.896633 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -453.317535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.317535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.317535 (E_RNA) where: Base-Base interactions energy: -312.073 where: short stacking energy: -137.989 Base-Backbone interact. energy: 0.825 local terms energy: -142.070034 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -40.813 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -432.291175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.291175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.291175 (E_RNA) where: Base-Base interactions energy: -288.596 where: short stacking energy: -130.803 Base-Backbone interact. energy: -0.385 local terms energy: -143.310192 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.754 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -421.865187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.865187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.865187 (E_RNA) where: Base-Base interactions energy: -284.728 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.061 local terms energy: -137.075971 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -38.379 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: 355 Temperature: 1.050000 Total energy: -432.677394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.677394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.677394 (E_RNA) where: Base-Base interactions energy: -301.032 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.334 local terms energy: -131.311425 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -415.508826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.508826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.508826 (E_RNA) where: Base-Base interactions energy: -281.827 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.401 local terms energy: -133.281214 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -36.683 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -389.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.671584 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.149 local terms energy: -120.717940 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.789 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: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -378.427634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.427634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.427634 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.087 local terms energy: -112.643973 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -234.835956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.835956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.835956 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -73.382 Base-Backbone interact. energy: 0.380 local terms energy: -93.292525 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -9.574 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -157.389173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.389173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.389173 (E_RNA) where: Base-Base interactions energy: -70.509 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.168 local terms energy: -86.712108 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -16.470 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: 355 Temperature: 1.350000 Total energy: -135.162721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.162721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.162721 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -49.349 Base-Backbone interact. energy: -0.345 local terms energy: -79.812685 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -454.702953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.702953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.702953 (E_RNA) where: Base-Base interactions energy: -308.459 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.736 local terms energy: -145.508195 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -437.217089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.217089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.217089 (E_RNA) where: Base-Base interactions energy: -286.290 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.134 local terms energy: -150.792872 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -413.161811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.161811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.161811 (E_RNA) where: Base-Base interactions energy: -281.165 where: short stacking energy: -114.438 Base-Backbone interact. energy: -0.019 local terms energy: -131.977625 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -416.286667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.286667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.286667 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.178 local terms energy: -141.058012 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -37.861 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -409.531257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.531257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.531257 (E_RNA) where: Base-Base interactions energy: -285.595 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.330 local terms energy: -123.606434 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -378.861886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.861886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.861886 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.344 local terms energy: -123.772723 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -378.349385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.349385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.349385 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -120.999 Base-Backbone interact. energy: 1.369 local terms energy: -121.590838 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -248.931225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.931225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.931225 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.086 local terms energy: -99.603470 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -127.912104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.912104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.912104 (E_RNA) where: Base-Base interactions energy: -47.234 where: short stacking energy: -42.049 Base-Backbone interact. energy: -0.659 local terms energy: -80.018813 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -129.073920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.073920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.073920 (E_RNA) where: Base-Base interactions energy: -41.973 where: short stacking energy: -33.159 Base-Backbone interact. energy: 0.293 local terms energy: -87.394032 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -445.409685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.409685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.409685 (E_RNA) where: Base-Base interactions energy: -302.379 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.228 local terms energy: -142.802137 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -40.132 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -440.823522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.823522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.823522 (E_RNA) where: Base-Base interactions energy: -298.897 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.292 local terms energy: -141.634538 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -43.344 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -427.002526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.002526 (E_RNA) where: Base-Base interactions energy: -297.347 where: short stacking energy: -117.264 Base-Backbone interact. energy: 0.137 local terms energy: -129.792743 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -424.622908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.622908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.622908 (E_RNA) where: Base-Base interactions energy: -289.457 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.281 local terms energy: -134.885001 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -411.810721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.810721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.810721 (E_RNA) where: Base-Base interactions energy: -276.004 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.639 local terms energy: -135.168000 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -37.762 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -406.916751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.916751 (E_RNA) where: Base-Base interactions energy: -267.166 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.725 local terms energy: -139.025815 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -378.463751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463751 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.007 local terms energy: -121.474881 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -34.314 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -280.640314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.640314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.640314 (E_RNA) where: Base-Base interactions energy: -164.580 where: short stacking energy: -79.335 Base-Backbone interact. energy: 0.606 local terms energy: -116.665689 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -143.704606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.704606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.704606 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.067 local terms energy: -90.268585 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -128.562228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.562228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.562228 (E_RNA) where: Base-Base interactions energy: -50.809 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.447 local terms energy: -77.306231 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -0.540 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -435.952580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.952580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.952580 (E_RNA) where: Base-Base interactions energy: -293.104 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.633 local terms energy: -142.215703 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -433.779425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.779425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.779425 (E_RNA) where: Base-Base interactions energy: -287.723 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.070 local terms energy: -145.986900 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -38.179 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -447.594828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.594828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.594828 (E_RNA) where: Base-Base interactions energy: -313.479 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.172 local terms energy: -133.943303 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -400.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.169095 (E_RNA) where: Base-Base interactions energy: -268.812 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.159 local terms energy: -131.198979 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -33.888 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: 358 Temperature: 1.100000 Total energy: -384.815026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.815026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815026 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -119.047 Base-Backbone interact. energy: 0.014 local terms energy: -134.308298 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -391.068106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.068106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.068106 (E_RNA) where: Base-Base interactions energy: -264.116 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.026 local terms energy: -126.926343 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -383.682894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.682894 (E_RNA) where: Base-Base interactions energy: -259.267 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.196 local terms energy: -124.220110 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -302.714925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.714925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.714925 (E_RNA) where: Base-Base interactions energy: -193.272 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.451 local terms energy: -108.991893 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -124.503116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.503116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.503116 (E_RNA) where: Base-Base interactions energy: -45.577 where: short stacking energy: -35.913 Base-Backbone interact. energy: -1.490 local terms energy: -77.435830 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 1.531 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: 358 Temperature: 1.350000 Total energy: -125.944167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.944167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.944167 (E_RNA) where: Base-Base interactions energy: -45.162 where: short stacking energy: -40.255 Base-Backbone interact. energy: -1.049 local terms energy: -79.732365 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -12.449 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: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -455.479843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.479843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.479843 (E_RNA) where: Base-Base interactions energy: -314.111 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.330 local terms energy: -141.038405 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -449.043051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.043051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.043051 (E_RNA) where: Base-Base interactions energy: -307.901 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.005 local terms energy: -141.137934 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -16.131 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -433.673709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.673709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.673709 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.101 local terms energy: -148.551611 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.232 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -399.241861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.241861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.241861 (E_RNA) where: Base-Base interactions energy: -273.838 where: short stacking energy: -124.167 Base-Backbone interact. energy: -0.147 local terms energy: -125.257075 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -397.042208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.042208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.042208 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.001 local terms energy: -131.156002 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -41.785 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -385.937820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937820 (E_RNA) where: Base-Base interactions energy: -257.534 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.143 local terms energy: -128.260886 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -31.548 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -374.572134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.572134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.572134 (E_RNA) where: Base-Base interactions energy: -266.310 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.340 local terms energy: -107.922349 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -262.491287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.491287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491287 (E_RNA) where: Base-Base interactions energy: -155.261 where: short stacking energy: -72.910 Base-Backbone interact. energy: -1.357 local terms energy: -105.872772 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -149.539314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.539314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.539314 (E_RNA) where: Base-Base interactions energy: -70.388 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.396 local terms energy: -78.755017 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: 0.271 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -126.762604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.762604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762604 (E_RNA) where: Base-Base interactions energy: -49.564 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.168 local terms energy: -77.030610 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -464.156871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.156871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.156871 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.950 local terms energy: -145.089655 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -440.978882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.978882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.978882 (E_RNA) where: Base-Base interactions energy: -300.064 where: short stacking energy: -129.874 Base-Backbone interact. energy: 0.207 local terms energy: -141.121150 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.633 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -439.396543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.396543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.396543 (E_RNA) where: Base-Base interactions energy: -294.816 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.421 local terms energy: -144.159782 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -406.142402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.142402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.142402 (E_RNA) where: Base-Base interactions energy: -271.017 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.896 local terms energy: -134.229978 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -36.751 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -397.035501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.035501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.035501 (E_RNA) where: Base-Base interactions energy: -269.223 where: short stacking energy: -131.002 Base-Backbone interact. energy: -0.173 local terms energy: -127.639487 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -376.162477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.162477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.162477 (E_RNA) where: Base-Base interactions energy: -254.118 where: short stacking energy: -106.199 Base-Backbone interact. energy: -1.160 local terms energy: -120.884202 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -372.525706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.525706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.525706 (E_RNA) where: Base-Base interactions energy: -259.708 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.032 local terms energy: -112.786127 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -263.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.353840 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.099 local terms energy: -102.183624 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -137.600080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.600080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.600080 (E_RNA) where: Base-Base interactions energy: -50.310 where: short stacking energy: -47.926 Base-Backbone interact. energy: 0.078 local terms energy: -87.368179 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -5.169 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -123.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.493673 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -37.460 Base-Backbone interact. energy: -1.612 local terms energy: -73.932175 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -457.005802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.005802 (E_RNA) where: Base-Base interactions energy: -308.959 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.759 local terms energy: -147.287512 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -452.007704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.007704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.007704 (E_RNA) where: Base-Base interactions energy: -304.390 where: short stacking energy: -133.662 Base-Backbone interact. energy: -1.772 local terms energy: -145.846055 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -42.254 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -434.545326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.545326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.545326 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.257 local terms energy: -143.807987 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -398.289069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.289069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.289069 (E_RNA) where: Base-Base interactions energy: -265.296 where: short stacking energy: -119.904 Base-Backbone interact. energy: -0.032 local terms energy: -132.961278 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -22.740 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -378.114277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114277 (E_RNA) where: Base-Base interactions energy: -255.532 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.012 local terms energy: -122.570524 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -380.456020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456020 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.110 local terms energy: -124.693541 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -369.413243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.413243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.413243 (E_RNA) where: Base-Base interactions energy: -255.917 where: short stacking energy: -113.516 Base-Backbone interact. energy: -1.343 local terms energy: -112.153428 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -234.505918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.505918 (E_RNA) where: Base-Base interactions energy: -148.198 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.467 local terms energy: -85.840526 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -128.325416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.325416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.325416 (E_RNA) where: Base-Base interactions energy: -31.266 where: short stacking energy: -26.483 Base-Backbone interact. energy: -0.359 local terms energy: -96.700894 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -124.325362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.325362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.325362 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -31.145 Base-Backbone interact. energy: 1.359 local terms energy: -86.211755 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: 4.311 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -458.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226508 (E_RNA) where: Base-Base interactions energy: -304.328 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.042 local terms energy: -153.856224 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -41.701 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -443.337052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.337052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.337052 (E_RNA) where: Base-Base interactions energy: -299.919 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.175 local terms energy: -143.243266 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -42.955 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -435.229364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.229364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.229364 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.787 local terms energy: -141.483068 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -398.148493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.148493 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.856 local terms energy: -125.801423 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -388.595649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.595649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.595649 (E_RNA) where: Base-Base interactions energy: -249.884 where: short stacking energy: -105.604 Base-Backbone interact. energy: 0.874 local terms energy: -139.584680 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -379.288537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.288537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.288537 (E_RNA) where: Base-Base interactions energy: -257.944 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.377 local terms energy: -120.966828 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -388.936090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936090 (E_RNA) where: Base-Base interactions energy: -257.933 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.233 local terms energy: -130.770725 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -253.618890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.618890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.618890 (E_RNA) where: Base-Base interactions energy: -158.925 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.176 local terms energy: -94.517549 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -18.981 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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -129.272371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.272371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.272371 (E_RNA) where: Base-Base interactions energy: -40.540 where: short stacking energy: -40.540 Base-Backbone interact. energy: -0.206 local terms energy: -88.526379 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -121.737433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.737433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.737433 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.319 local terms energy: -71.960439 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -462.743064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743064 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.285 local terms energy: -140.242747 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.834 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -440.997594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.997594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.997594 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.193 local terms energy: -139.682333 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -41.152 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -439.031936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.031936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.031936 (E_RNA) where: Base-Base interactions energy: -297.143 where: short stacking energy: -132.042 Base-Backbone interact. energy: -1.273 local terms energy: -140.615917 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -411.952080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.952080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.952080 (E_RNA) where: Base-Base interactions energy: -275.644 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.763 local terms energy: -135.544799 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -387.832288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.832288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832288 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -108.445 Base-Backbone interact. energy: -1.492 local terms energy: -133.684623 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -383.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.138459 (E_RNA) where: Base-Base interactions energy: -252.395 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.142 local terms energy: -130.602235 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -32.492 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -387.483005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.483005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483005 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.148 local terms energy: -127.447742 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -18.017 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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -257.811565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.811565 (E_RNA) where: Base-Base interactions energy: -150.425 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.137 local terms energy: -107.249702 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -20.077 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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -125.129981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.129981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.129981 (E_RNA) where: Base-Base interactions energy: -45.645 where: short stacking energy: -44.055 Base-Backbone interact. energy: 1.055 local terms energy: -80.539833 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.641 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -125.885997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.885997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.885997 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.049 local terms energy: -79.203693 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -445.574966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.574966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.574966 (E_RNA) where: Base-Base interactions energy: -290.540 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.005 local terms energy: -155.030400 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -40.893 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -447.950598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.950598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.950598 (E_RNA) where: Base-Base interactions energy: -312.231 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.121 local terms energy: -135.598356 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -425.696545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.696545 (E_RNA) where: Base-Base interactions energy: -290.591 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.053 local terms energy: -135.052431 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -392.866262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.866262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.866262 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.508 local terms energy: -133.750640 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.053 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -395.067147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.067147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.067147 (E_RNA) where: Base-Base interactions energy: -266.450 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.300 local terms energy: -128.317502 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -33.321 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -367.050580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.050580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.050580 (E_RNA) where: Base-Base interactions energy: -247.074 where: short stacking energy: -113.893 Base-Backbone interact. energy: -0.011 local terms energy: -119.965825 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -385.960980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.960980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.960980 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -120.190 Base-Backbone interact. energy: 0.504 local terms energy: -124.946033 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -248.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.449933 (E_RNA) where: Base-Base interactions energy: -145.603 where: short stacking energy: -65.361 Base-Backbone interact. energy: 0.550 local terms energy: -103.397312 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -143.296489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.296489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.296489 (E_RNA) where: Base-Base interactions energy: -52.643 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.702 local terms energy: -89.951795 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -129.376816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.376816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.376816 (E_RNA) where: Base-Base interactions energy: -48.585 where: short stacking energy: -32.978 Base-Backbone interact. energy: 0.309 local terms energy: -81.101330 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -445.922945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.922945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.922945 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.004 local terms energy: -138.918256 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -435.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.380370 (E_RNA) where: Base-Base interactions energy: -299.020 where: short stacking energy: -127.108 Base-Backbone interact. energy: -1.451 local terms energy: -134.909230 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -436.135269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.135269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.135269 (E_RNA) where: Base-Base interactions energy: -290.924 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.871 local terms energy: -144.339784 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -414.332869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.332869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.332869 (E_RNA) where: Base-Base interactions energy: -282.565 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.025 local terms energy: -131.743558 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -16.724 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -395.932228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932228 (E_RNA) where: Base-Base interactions energy: -268.238 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.420 local terms energy: -127.274505 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -30.899 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -376.556916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.556916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.556916 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.556 local terms energy: -119.990624 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -391.743410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.743410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.743410 (E_RNA) where: Base-Base interactions energy: -261.404 where: short stacking energy: -116.375 Base-Backbone interact. energy: 2.033 local terms energy: -132.372209 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -260.931087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.931087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.931087 (E_RNA) where: Base-Base interactions energy: -155.067 where: short stacking energy: -82.974 Base-Backbone interact. energy: -0.154 local terms energy: -105.710137 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -138.949531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.949531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.949531 (E_RNA) where: Base-Base interactions energy: -56.127 where: short stacking energy: -51.718 Base-Backbone interact. energy: 1.357 local terms energy: -84.179353 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -117.786097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.786097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.786097 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -39.248 Base-Backbone interact. energy: -0.239 local terms energy: -77.089435 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -449.177382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.177382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.177382 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.334 local terms energy: -137.762736 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -39.974 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -449.016809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.016809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.016809 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.068 local terms energy: -152.647778 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -411.837807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.837807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.837807 (E_RNA) where: Base-Base interactions energy: -279.522 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.525 local terms energy: -131.791541 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.903 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -435.096043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.096043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.096043 (E_RNA) where: Base-Base interactions energy: -299.460 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.332 local terms energy: -135.304265 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -394.129897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.129897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.129897 (E_RNA) where: Base-Base interactions energy: -271.331 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.133 local terms energy: -122.666018 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -378.185461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.185461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.185461 (E_RNA) where: Base-Base interactions energy: -242.931 where: short stacking energy: -104.714 Base-Backbone interact. energy: -1.993 local terms energy: -133.261324 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -391.583337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.583337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.583337 (E_RNA) where: Base-Base interactions energy: -259.937 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.128 local terms energy: -131.518452 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -266.019128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.019128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019128 (E_RNA) where: Base-Base interactions energy: -163.032 where: short stacking energy: -88.585 Base-Backbone interact. energy: -1.476 local terms energy: -101.511042 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -161.894502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.894502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.894502 (E_RNA) where: Base-Base interactions energy: -79.177 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.328 local terms energy: -82.390105 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -10.359 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -127.381669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.381669 (E_RNA) where: Base-Base interactions energy: -47.772 where: short stacking energy: -41.866 Base-Backbone interact. energy: -0.182 local terms energy: -79.428087 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -8.570 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -440.793633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.793633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.793633 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.990 local terms energy: -132.193389 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -22.057 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -439.868265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.868265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.868265 (E_RNA) where: Base-Base interactions energy: -295.959 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.019 local terms energy: -143.890278 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -41.014 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -411.069488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.069488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.069488 (E_RNA) where: Base-Base interactions energy: -273.666 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.062 local terms energy: -137.341375 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -17.773 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -414.080904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.080904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.080904 (E_RNA) where: Base-Base interactions energy: -283.335 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.475 local terms energy: -130.271079 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -394.168603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.168603 (E_RNA) where: Base-Base interactions energy: -265.429 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.283 local terms energy: -128.455951 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -393.921951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.921951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.921951 (E_RNA) where: Base-Base interactions energy: -264.317 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.062 local terms energy: -129.543090 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -370.270639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.270639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.270639 (E_RNA) where: Base-Base interactions energy: -236.953 where: short stacking energy: -101.716 Base-Backbone interact. energy: -0.208 local terms energy: -133.109650 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -31.514 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -262.405734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.405734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.405734 (E_RNA) where: Base-Base interactions energy: -163.556 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.203 local terms energy: -98.646138 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -135.508837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.508837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.508837 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -45.063 Base-Backbone interact. energy: -1.617 local terms energy: -82.438551 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -2.974 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -118.453909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.453909 (E_RNA) where: Base-Base interactions energy: -49.614 where: short stacking energy: -31.488 Base-Backbone interact. energy: -2.005 local terms energy: -66.835195 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: 8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -446.392596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.392596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.392596 (E_RNA) where: Base-Base interactions energy: -300.381 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.036 local terms energy: -145.975741 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -43.130 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -448.226216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.226216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226216 (E_RNA) where: Base-Base interactions energy: -319.393 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.682 local terms energy: -128.151519 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -37.331 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -434.986244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.986244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986244 (E_RNA) where: Base-Base interactions energy: -295.240 where: short stacking energy: -125.063 Base-Backbone interact. energy: -0.270 local terms energy: -139.475898 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -40.197 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -402.252757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.252757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.252757 (E_RNA) where: Base-Base interactions energy: -271.966 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.095 local terms energy: -130.191938 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -402.964894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.964894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.964894 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.029 local terms energy: -123.946392 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -36.765 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: 368 Temperature: 1.150000 Total energy: -380.598634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.598634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.598634 (E_RNA) where: Base-Base interactions energy: -251.657 where: short stacking energy: -118.375 Base-Backbone interact. energy: 1.848 local terms energy: -130.789486 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -372.710677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.710677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.710677 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.257 local terms energy: -119.040818 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.809 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -263.409327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.409327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.409327 (E_RNA) where: Base-Base interactions energy: -162.795 where: short stacking energy: -83.155 Base-Backbone interact. energy: 0.023 local terms energy: -100.637299 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -16.233 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -134.778442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.778442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.778442 (E_RNA) where: Base-Base interactions energy: -57.338 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.321 local terms energy: -77.119925 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -1.768 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -120.775840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.775840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.775840 (E_RNA) where: Base-Base interactions energy: -34.295 where: short stacking energy: -28.183 Base-Backbone interact. energy: -1.139 local terms energy: -85.342349 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: 3.640 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -442.357202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.357202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.357202 (E_RNA) where: Base-Base interactions energy: -292.920 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.313 local terms energy: -149.124293 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -443.496503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.496503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.496503 (E_RNA) where: Base-Base interactions energy: -297.502 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.128 local terms energy: -145.867067 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -42.171 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -434.348188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.348188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.348188 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.267 local terms energy: -141.173683 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -392.672511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.672511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.672511 (E_RNA) where: Base-Base interactions energy: -269.632 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.124 local terms energy: -122.916754 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -414.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.975577 (E_RNA) where: Base-Base interactions energy: -278.977 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.176 local terms energy: -135.822899 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -372.278037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.278037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.278037 (E_RNA) where: Base-Base interactions energy: -256.874 where: short stacking energy: -123.654 Base-Backbone interact. energy: 0.036 local terms energy: -115.440583 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -369.285964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.285964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.285964 (E_RNA) where: Base-Base interactions energy: -243.284 where: short stacking energy: -105.337 Base-Backbone interact. energy: -0.618 local terms energy: -125.383801 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -31.159 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -269.218049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.218049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.218049 (E_RNA) where: Base-Base interactions energy: -159.872 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.913 local terms energy: -108.433266 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -17.144 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: 369 Temperature: 1.300000 Total energy: -134.086903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.086903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.086903 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.129 local terms energy: -84.246687 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -124.815504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.815504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.815504 (E_RNA) where: Base-Base interactions energy: -53.519 where: short stacking energy: -42.940 Base-Backbone interact. energy: 2.006 local terms energy: -73.302307 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: 5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -455.952723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.952723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.952723 (E_RNA) where: Base-Base interactions energy: -305.402 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.075 local terms energy: -150.475957 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -44.293 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -445.670967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.670967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.670967 (E_RNA) where: Base-Base interactions energy: -296.366 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.327 local terms energy: -148.977471 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -47.335 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -404.672752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.672752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.672752 (E_RNA) where: Base-Base interactions energy: -272.364 where: short stacking energy: -131.408 Base-Backbone interact. energy: 0.053 local terms energy: -132.361892 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -430.045262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.045262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.045262 (E_RNA) where: Base-Base interactions energy: -290.228 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.215 local terms energy: -139.603059 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.651 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -406.895621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.895621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.895621 (E_RNA) where: Base-Base interactions energy: -276.561 where: short stacking energy: -129.846 Base-Backbone interact. energy: -0.035 local terms energy: -130.299756 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -387.039560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.039560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.039560 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.302 local terms energy: -129.278588 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.210 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -370.785029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.785029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785029 (E_RNA) where: Base-Base interactions energy: -255.975 where: short stacking energy: -119.666 Base-Backbone interact. energy: 0.026 local terms energy: -114.836088 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -256.756412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.756412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.756412 (E_RNA) where: Base-Base interactions energy: -164.111 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.517 local terms energy: -92.128009 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -130.323612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.323612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.323612 (E_RNA) where: Base-Base interactions energy: -62.202 where: short stacking energy: -45.619 Base-Backbone interact. energy: -1.502 local terms energy: -66.620124 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -133.056386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.056386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.056386 (E_RNA) where: Base-Base interactions energy: -44.256 where: short stacking energy: -26.722 Base-Backbone interact. energy: -0.730 local terms energy: -88.069734 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -12.877 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -451.684813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.684813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.684813 (E_RNA) where: Base-Base interactions energy: -310.463 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.118 local terms energy: -141.104074 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -434.576370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.576370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576370 (E_RNA) where: Base-Base interactions energy: -297.262 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.518 local terms energy: -136.796817 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -410.110145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.110145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.110145 (E_RNA) where: Base-Base interactions energy: -268.907 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.493 local terms energy: -140.710164 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -35.297 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -425.764405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.764405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.764405 (E_RNA) where: Base-Base interactions energy: -283.840 where: short stacking energy: -146.473 Base-Backbone interact. energy: 0.018 local terms energy: -141.943152 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -418.718739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.718739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.718739 (E_RNA) where: Base-Base interactions energy: -283.933 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.084 local terms energy: -134.701762 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -390.896100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.896100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.896100 (E_RNA) where: Base-Base interactions energy: -275.850 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.256 local terms energy: -114.790101 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -368.524073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.524073 (E_RNA) where: Base-Base interactions energy: -247.767 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.228 local terms energy: -120.529596 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -281.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.318658 (E_RNA) where: Base-Base interactions energy: -180.461 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.281 local terms energy: -100.576444 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -132.155615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.155615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.155615 (E_RNA) where: Base-Base interactions energy: -49.184 where: short stacking energy: -40.200 Base-Backbone interact. energy: 0.787 local terms energy: -83.758184 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -0.548 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -120.326952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.326952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.326952 (E_RNA) where: Base-Base interactions energy: -57.350 where: short stacking energy: -34.569 Base-Backbone interact. energy: 0.520 local terms energy: -63.497540 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -0.744 tors. eta vs tors. theta energy: 2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -437.491174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.491174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.491174 (E_RNA) where: Base-Base interactions energy: -298.604 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.789 local terms energy: -138.098059 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -38.137 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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -444.124344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.124344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.124344 (E_RNA) where: Base-Base interactions energy: -302.676 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.671 local terms energy: -140.776611 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -414.502847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.502847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.502847 (E_RNA) where: Base-Base interactions energy: -280.880 where: short stacking energy: -129.757 Base-Backbone interact. energy: 0.398 local terms energy: -134.020675 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -413.794613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.794613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.794613 (E_RNA) where: Base-Base interactions energy: -273.794 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.774 local terms energy: -139.226403 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -410.744725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.744725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.744725 (E_RNA) where: Base-Base interactions energy: -287.272 where: short stacking energy: -120.910 Base-Backbone interact. energy: -0.668 local terms energy: -122.804557 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -32.038 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -386.148357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148357 (E_RNA) where: Base-Base interactions energy: -262.898 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.156 local terms energy: -123.094829 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -368.155757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.155757 (E_RNA) where: Base-Base interactions energy: -243.548 where: short stacking energy: -100.997 Base-Backbone interact. energy: 0.231 local terms energy: -124.838579 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -303.422843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422843 (E_RNA) where: Base-Base interactions energy: -195.509 where: short stacking energy: -78.449 Base-Backbone interact. energy: -0.458 local terms energy: -107.455726 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -19.862 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: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -132.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.864651 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -37.795 Base-Backbone interact. energy: -1.807 local terms energy: -82.748605 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -116.042692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.042692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.042692 (E_RNA) where: Base-Base interactions energy: -35.616 where: short stacking energy: -31.912 Base-Backbone interact. energy: -1.403 local terms energy: -79.023649 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: 2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -443.363003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.363003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.363003 (E_RNA) where: Base-Base interactions energy: -294.736 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.014 local terms energy: -148.613542 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -42.641 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -440.268913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.268913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268913 (E_RNA) where: Base-Base interactions energy: -300.963 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.020 local terms energy: -139.285667 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -36.247 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -415.904361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.904361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.904361 (E_RNA) where: Base-Base interactions energy: -286.038 where: short stacking energy: -139.620 Base-Backbone interact. energy: 1.903 local terms energy: -131.769109 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -408.844886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.844886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.844886 (E_RNA) where: Base-Base interactions energy: -272.737 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.158 local terms energy: -135.950240 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -392.960572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.960572 (E_RNA) where: Base-Base interactions energy: -275.261 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.182 local terms energy: -117.517481 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -34.542 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -388.096048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.096048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.096048 (E_RNA) where: Base-Base interactions energy: -261.826 where: short stacking energy: -121.783 Base-Backbone interact. energy: 0.042 local terms energy: -126.312563 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -37.322 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -377.992803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.992803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.992803 (E_RNA) where: Base-Base interactions energy: -258.876 where: short stacking energy: -116.261 Base-Backbone interact. energy: -1.275 local terms energy: -117.842289 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -330.074100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.074100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.074100 (E_RNA) where: Base-Base interactions energy: -227.020 where: short stacking energy: -98.840 Base-Backbone interact. energy: -0.540 local terms energy: -102.513699 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -27.709 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -133.403610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.403610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.403610 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.451 local terms energy: -84.708908 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -125.871244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.871244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.871244 (E_RNA) where: Base-Base interactions energy: -50.583 where: short stacking energy: -47.822 Base-Backbone interact. energy: -0.259 local terms energy: -75.029461 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -455.493554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.493554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.493554 (E_RNA) where: Base-Base interactions energy: -317.796 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.010 local terms energy: -137.688379 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -438.197614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.197614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.197614 (E_RNA) where: Base-Base interactions energy: -296.536 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.003 local terms energy: -141.658541 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -432.235747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.235747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.235747 (E_RNA) where: Base-Base interactions energy: -297.977 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.003 local terms energy: -134.255856 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -39.513 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -396.942081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.942081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942081 (E_RNA) where: Base-Base interactions energy: -268.082 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.079 local terms energy: -128.780348 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -383.960582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.960582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.960582 (E_RNA) where: Base-Base interactions energy: -253.886 where: short stacking energy: -109.624 Base-Backbone interact. energy: -0.040 local terms energy: -130.034503 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -391.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.331742 (E_RNA) where: Base-Base interactions energy: -270.102 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.118 local terms energy: -121.111926 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -392.727612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.727612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.727612 (E_RNA) where: Base-Base interactions energy: -253.915 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.285 local terms energy: -138.527334 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -321.415931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.415931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415931 (E_RNA) where: Base-Base interactions energy: -212.748 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.972 local terms energy: -107.696442 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -135.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.048426 (E_RNA) where: Base-Base interactions energy: -57.818 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.577 local terms energy: -76.653324 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: 5.646 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -131.606961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.606961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.606961 (E_RNA) where: Base-Base interactions energy: -55.440 where: short stacking energy: -39.513 Base-Backbone interact. energy: 1.321 local terms energy: -77.487465 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -14.244 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -440.920078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.920078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.920078 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.358 local terms energy: -139.399456 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -453.359997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.359997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.359997 (E_RNA) where: Base-Base interactions energy: -313.095 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.760 local terms energy: -139.505072 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -36.157 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -422.419524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419524 (E_RNA) where: Base-Base interactions energy: -281.734 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.510 local terms energy: -140.175475 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -398.503635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.503635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.503635 (E_RNA) where: Base-Base interactions energy: -262.844 where: short stacking energy: -121.406 Base-Backbone interact. energy: 1.122 local terms energy: -136.781768 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -392.692831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.692831 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.152 local terms energy: -134.658567 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -386.399482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.399482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.399482 (E_RNA) where: Base-Base interactions energy: -268.576 where: short stacking energy: -112.383 Base-Backbone interact. energy: 0.233 local terms energy: -118.056419 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -377.714610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.714610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.714610 (E_RNA) where: Base-Base interactions energy: -255.072 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.347 local terms energy: -122.295732 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -279.611429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.611429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.611429 (E_RNA) where: Base-Base interactions energy: -181.001 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.901 local terms energy: -97.709238 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -23.315 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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -130.296263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.296263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.296263 (E_RNA) where: Base-Base interactions energy: -45.628 where: short stacking energy: -34.502 Base-Backbone interact. energy: 0.510 local terms energy: -85.178976 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -127.717907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.717907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.717907 (E_RNA) where: Base-Base interactions energy: -45.443 where: short stacking energy: -44.408 Base-Backbone interact. energy: 3.031 local terms energy: -85.306607 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -463.192236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.192236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192236 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -129.173 Base-Backbone interact. energy: -1.290 local terms energy: -126.449814 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -36.449 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -440.822175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.822175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.822175 (E_RNA) where: Base-Base interactions energy: -294.967 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.240 local terms energy: -145.615105 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -434.820158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.820158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.820158 (E_RNA) where: Base-Base interactions energy: -298.129 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.238 local terms energy: -136.453223 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -397.948368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.948368 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -123.667 Base-Backbone interact. energy: 0.623 local terms energy: -133.050758 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -35.299 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -386.405302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.405302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.405302 (E_RNA) where: Base-Base interactions energy: -269.911 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.366 local terms energy: -116.128981 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -30.204 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -382.449197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.449197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.449197 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.053 local terms energy: -123.298227 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -28.275 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -265.365122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.365122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.365122 (E_RNA) where: Base-Base interactions energy: -161.795 where: short stacking energy: -77.334 Base-Backbone interact. energy: 1.920 local terms energy: -105.489615 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -362.738555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.738555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.738555 (E_RNA) where: Base-Base interactions energy: -245.453 where: short stacking energy: -110.976 Base-Backbone interact. energy: -0.160 local terms energy: -117.126255 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -33.089 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -137.970266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.970266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.970266 (E_RNA) where: Base-Base interactions energy: -61.766 where: short stacking energy: -43.969 Base-Backbone interact. energy: 0.561 local terms energy: -76.765528 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: 0.905 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -138.591682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.591682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.591682 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.495 local terms energy: -83.295593 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -12.109 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -450.417385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.417385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.417385 (E_RNA) where: Base-Base interactions energy: -316.725 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.890 local terms energy: -132.802464 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -436.682117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.682117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682117 (E_RNA) where: Base-Base interactions energy: -299.651 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.210 local terms energy: -136.820891 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -447.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.859103 (E_RNA) where: Base-Base interactions energy: -298.976 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.158 local terms energy: -148.725404 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -388.815662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.815662 (E_RNA) where: Base-Base interactions energy: -259.556 where: short stacking energy: -121.938 Base-Backbone interact. energy: -0.160 local terms energy: -129.100009 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -393.767883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.767883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.767883 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -112.011 Base-Backbone interact. energy: -0.058 local terms energy: -130.820925 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.908 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -399.625871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.625871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.625871 (E_RNA) where: Base-Base interactions energy: -262.438 where: short stacking energy: -132.517 Base-Backbone interact. energy: 1.146 local terms energy: -138.334021 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -275.226948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.226948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.226948 (E_RNA) where: Base-Base interactions energy: -171.704 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.698 local terms energy: -102.824982 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -15.558 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: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -373.723287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.723287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.723287 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.032 local terms energy: -114.830079 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -31.205 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -120.341733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.341733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.341733 (E_RNA) where: Base-Base interactions energy: -37.862 where: short stacking energy: -32.625 Base-Backbone interact. energy: 1.885 local terms energy: -84.365161 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -154.063707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.063707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.063707 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.873 local terms energy: -75.492304 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -446.157891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.157891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.157891 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.638 local terms energy: -132.606152 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -449.791630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.791630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.791630 (E_RNA) where: Base-Base interactions energy: -317.968 where: short stacking energy: -131.795 Base-Backbone interact. energy: -0.298 local terms energy: -131.525353 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -428.073985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.073985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.073985 (E_RNA) where: Base-Base interactions energy: -295.035 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.353 local terms energy: -132.685314 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -394.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.670982 (E_RNA) where: Base-Base interactions energy: -264.532 where: short stacking energy: -119.956 Base-Backbone interact. energy: 0.729 local terms energy: -130.867986 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -404.797395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.797395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.797395 (E_RNA) where: Base-Base interactions energy: -274.166 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.149 local terms energy: -130.481716 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.483 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -395.528695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.528695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.528695 (E_RNA) where: Base-Base interactions energy: -270.992 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.466 local terms energy: -124.070876 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.423 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -393.840986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.840986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.840986 (E_RNA) where: Base-Base interactions energy: -272.158 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.309 local terms energy: -121.373533 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -232.064009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.064009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.064009 (E_RNA) where: Base-Base interactions energy: -135.141 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.530 local terms energy: -96.393088 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -146.603902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.603902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.603902 (E_RNA) where: Base-Base interactions energy: -65.041 where: short stacking energy: -49.645 Base-Backbone interact. energy: 1.499 local terms energy: -83.061395 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -13.622 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: 378 Temperature: 1.350000 Total energy: -123.717758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.717758 (E_RNA) where: Base-Base interactions energy: -52.896 where: short stacking energy: -45.894 Base-Backbone interact. energy: 0.050 local terms energy: -70.871738 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -455.576541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.576541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576541 (E_RNA) where: Base-Base interactions energy: -313.423 where: short stacking energy: -142.463 Base-Backbone interact. energy: 0.279 local terms energy: -142.432697 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -429.714249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.714249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.714249 (E_RNA) where: Base-Base interactions energy: -287.457 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.050 local terms energy: -142.207001 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -436.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.527716 (E_RNA) where: Base-Base interactions energy: -315.609 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.496 local terms energy: -120.423014 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -30.635 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -404.490049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.490049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.490049 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.311 local terms energy: -134.038094 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -33.651 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -405.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.607520 (E_RNA) where: Base-Base interactions energy: -270.627 where: short stacking energy: -120.064 Base-Backbone interact. energy: 0.008 local terms energy: -134.988489 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -385.586820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.586820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.586820 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -118.806 Base-Backbone interact. energy: -0.336 local terms energy: -118.371150 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -35.900 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -364.785244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.785244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.785244 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -109.066 Base-Backbone interact. energy: 0.157 local terms energy: -111.313565 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -222.032912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.032912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032912 (E_RNA) where: Base-Base interactions energy: -138.994 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.582 local terms energy: -82.456488 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -129.688592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.688592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.688592 (E_RNA) where: Base-Base interactions energy: -59.057 where: short stacking energy: -42.351 Base-Backbone interact. energy: -0.472 local terms energy: -70.159494 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: 1.464 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: 379 Temperature: 1.350000 Total energy: -128.756835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.756835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.756835 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.669 local terms energy: -87.934159 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: 3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -457.086387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.086387 (E_RNA) where: Base-Base interactions energy: -300.903 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.112 local terms energy: -156.071330 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -436.235172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.235172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.235172 (E_RNA) where: Base-Base interactions energy: -293.066 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.168 local terms energy: -143.000919 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.133 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -440.366928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.366928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.366928 (E_RNA) where: Base-Base interactions energy: -311.784 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.194 local terms energy: -128.389392 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -418.232105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.232105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.232105 (E_RNA) where: Base-Base interactions energy: -288.492 where: short stacking energy: -126.058 Base-Backbone interact. energy: -0.990 local terms energy: -128.750063 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -391.549185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.549185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.549185 (E_RNA) where: Base-Base interactions energy: -266.880 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.054 local terms energy: -124.615886 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -407.978640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.978640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.978640 (E_RNA) where: Base-Base interactions energy: -282.515 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.085 local terms energy: -125.379487 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -362.438216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.438216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.438216 (E_RNA) where: Base-Base interactions energy: -238.916 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.663 local terms energy: -122.859620 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -33.734 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -262.578485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.578485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.578485 (E_RNA) where: Base-Base interactions energy: -156.994 where: short stacking energy: -66.129 Base-Backbone interact. energy: 1.299 local terms energy: -106.883699 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -12.189 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -128.659174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.659174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.659174 (E_RNA) where: Base-Base interactions energy: -40.474 where: short stacking energy: -39.059 Base-Backbone interact. energy: 0.818 local terms energy: -89.004048 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -126.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.196559 (E_RNA) where: Base-Base interactions energy: -37.965 where: short stacking energy: -37.965 Base-Backbone interact. energy: 0.532 local terms energy: -88.763552 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -452.311003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.311003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.311003 (E_RNA) where: Base-Base interactions energy: -306.016 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.338 local terms energy: -145.956195 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -469.188962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188962 (E_RNA) where: Base-Base interactions energy: -316.998 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.107 local terms energy: -152.084046 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -436.981963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.981963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.981963 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -141.359 Base-Backbone interact. energy: -1.561 local terms energy: -134.988424 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.035 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -385.789856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.789856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.789856 (E_RNA) where: Base-Base interactions energy: -273.531 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.667 local terms energy: -111.591440 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -32.668 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -396.213358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.213358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.213358 (E_RNA) where: Base-Base interactions energy: -260.819 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.454 local terms energy: -134.940875 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -403.395538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.395538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.395538 (E_RNA) where: Base-Base interactions energy: -271.580 where: short stacking energy: -120.702 Base-Backbone interact. energy: 0.210 local terms energy: -132.026474 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -372.160287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.160287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.160287 (E_RNA) where: Base-Base interactions energy: -262.846 where: short stacking energy: -107.481 Base-Backbone interact. energy: -1.083 local terms energy: -108.230991 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -148.913583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.913583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.913583 (E_RNA) where: Base-Base interactions energy: -52.706 where: short stacking energy: -49.467 Base-Backbone interact. energy: -0.156 local terms energy: -96.051223 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -243.199280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.199280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.199280 (E_RNA) where: Base-Base interactions energy: -137.993 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.954 local terms energy: -104.252904 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -122.977849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.977849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.977849 (E_RNA) where: Base-Base interactions energy: -53.520 where: short stacking energy: -39.395 Base-Backbone interact. energy: -0.793 local terms energy: -68.664717 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: 8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -457.832822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.832822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.832822 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.087 local terms energy: -143.304818 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -445.377019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.377019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.377019 (E_RNA) where: Base-Base interactions energy: -296.939 where: short stacking energy: -134.009 Base-Backbone interact. energy: -1.592 local terms energy: -146.846038 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -42.882 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -402.276136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.276136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.276136 (E_RNA) where: Base-Base interactions energy: -268.853 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.134 local terms energy: -133.288329 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -418.235227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.235227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.235227 (E_RNA) where: Base-Base interactions energy: -277.406 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.047 local terms energy: -140.782178 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -382.386483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.386483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386483 (E_RNA) where: Base-Base interactions energy: -256.197 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.853 local terms energy: -125.337191 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -378.237396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.237396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.237396 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.095 local terms energy: -132.830414 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -379.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.452777 (E_RNA) where: Base-Base interactions energy: -259.970 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.084 local terms energy: -119.398811 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.049 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: 382 Temperature: 1.250000 Total energy: -135.380514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.380514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.380514 (E_RNA) where: Base-Base interactions energy: -45.092 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.629 local terms energy: -89.659339 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -271.142869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.142869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.142869 (E_RNA) where: Base-Base interactions energy: -175.480 where: short stacking energy: -84.727 Base-Backbone interact. energy: -2.054 local terms energy: -93.608862 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -20.594 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -167.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.319634 (E_RNA) where: Base-Base interactions energy: -94.804 where: short stacking energy: -40.548 Base-Backbone interact. energy: 1.329 local terms energy: -73.844156 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: 7.703 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -447.357538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.357538 (E_RNA) where: Base-Base interactions energy: -304.972 where: short stacking energy: -134.698 Base-Backbone interact. energy: -0.290 local terms energy: -142.095913 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -33.582 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -416.943438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.943438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.943438 (E_RNA) where: Base-Base interactions energy: -279.733 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.695 local terms energy: -136.514760 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -37.000 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -441.735554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.735554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.735554 (E_RNA) where: Base-Base interactions energy: -295.992 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.639 local terms energy: -145.104970 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.639 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -435.616519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.616519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.616519 (E_RNA) where: Base-Base interactions energy: -296.950 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.010 local terms energy: -138.656872 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -395.121168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.121168 (E_RNA) where: Base-Base interactions energy: -261.766 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.177 local terms energy: -133.177932 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -32.692 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -396.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753017 (E_RNA) where: Base-Base interactions energy: -269.032 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.035 local terms energy: -127.686211 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -31.696 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -359.719374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.719374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.719374 (E_RNA) where: Base-Base interactions energy: -242.970 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.156 local terms energy: -116.593641 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -251.519918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.519918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.519918 (E_RNA) where: Base-Base interactions energy: -156.201 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.324 local terms energy: -94.995043 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -126.356575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.356575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.356575 (E_RNA) where: Base-Base interactions energy: -39.897 where: short stacking energy: -39.897 Base-Backbone interact. energy: 0.159 local terms energy: -86.618288 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: 3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -124.233644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.233644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.233644 (E_RNA) where: Base-Base interactions energy: -60.069 where: short stacking energy: -21.589 Base-Backbone interact. energy: -1.309 local terms energy: -62.856030 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: 15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -451.313000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.313000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.313000 (E_RNA) where: Base-Base interactions energy: -312.219 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.639 local terms energy: -138.455364 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -401.057756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.057756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.057756 (E_RNA) where: Base-Base interactions energy: -268.402 where: short stacking energy: -121.490 Base-Backbone interact. energy: 0.266 local terms energy: -132.922011 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -435.774805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.774805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.774805 (E_RNA) where: Base-Base interactions energy: -289.505 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.978 local terms energy: -145.291987 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -424.024983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.024983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.024983 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -130.180 Base-Backbone interact. energy: -1.582 local terms energy: -129.731615 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.871 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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -398.597917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.597917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.597917 (E_RNA) where: Base-Base interactions energy: -264.050 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.100 local terms energy: -134.448378 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.705 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -393.181516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.181516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.181516 (E_RNA) where: Base-Base interactions energy: -266.495 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.955 local terms energy: -125.730780 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -29.222 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -368.380759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.380759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.380759 (E_RNA) where: Base-Base interactions energy: -252.027 where: short stacking energy: -102.439 Base-Backbone interact. energy: -0.103 local terms energy: -116.251024 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -220.122840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.122840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.122840 (E_RNA) where: Base-Base interactions energy: -131.710 where: short stacking energy: -74.816 Base-Backbone interact. energy: 5.491 local terms energy: -93.904151 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -128.219266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.219266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.219266 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -44.206 Base-Backbone interact. energy: 0.387 local terms energy: -79.377722 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: 0.991 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -116.679103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.679103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.679103 (E_RNA) where: Base-Base interactions energy: -43.895 where: short stacking energy: -42.392 Base-Backbone interact. energy: -0.731 local terms energy: -72.052906 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -446.177867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.177867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.177867 (E_RNA) where: Base-Base interactions energy: -303.352 where: short stacking energy: -143.684 Base-Backbone interact. energy: -1.160 local terms energy: -141.665058 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -36.387 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -421.790763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.790763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.790763 (E_RNA) where: Base-Base interactions energy: -290.850 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.469 local terms energy: -130.470856 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -416.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.360129 (E_RNA) where: Base-Base interactions energy: -281.424 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.407 local terms energy: -134.528752 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -442.415643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.415643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.415643 (E_RNA) where: Base-Base interactions energy: -298.774 where: short stacking energy: -131.153 Base-Backbone interact. energy: -2.009 local terms energy: -141.632639 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.764 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: 385 Temperature: 1.100000 Total energy: -380.087059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.087059 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.143 local terms energy: -126.464367 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -380.488646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.488646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.488646 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -118.233 Base-Backbone interact. energy: 0.381 local terms energy: -112.933185 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -13.051 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -386.586878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.586878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.586878 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.835 local terms energy: -115.893406 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -271.858484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.858484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.858484 (E_RNA) where: Base-Base interactions energy: -159.284 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.987 local terms energy: -111.587827 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -24.826 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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -152.634449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.634449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.634449 (E_RNA) where: Base-Base interactions energy: -62.527 where: short stacking energy: -39.508 Base-Backbone interact. energy: -0.793 local terms energy: -89.314470 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -142.719616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.719616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.719616 (E_RNA) where: Base-Base interactions energy: -55.114 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.641 local terms energy: -86.964915 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: 1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -456.558504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.558504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.558504 (E_RNA) where: Base-Base interactions energy: -306.589 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.346 local terms energy: -149.623761 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -420.933546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.933546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.933546 (E_RNA) where: Base-Base interactions energy: -279.144 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.073 local terms energy: -141.716090 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -445.244396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.244396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.244396 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.384 local terms energy: -144.898066 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -42.190 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: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -402.380793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.380793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380793 (E_RNA) where: Base-Base interactions energy: -277.648 where: short stacking energy: -120.746 Base-Backbone interact. energy: -0.160 local terms energy: -124.572122 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -32.132 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: 386 Temperature: 1.100000 Total energy: -385.168228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.168228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.168228 (E_RNA) where: Base-Base interactions energy: -252.794 where: short stacking energy: -113.502 Base-Backbone interact. energy: -1.725 local terms energy: -130.649092 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -34.207 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -383.029142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.029142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.029142 (E_RNA) where: Base-Base interactions energy: -263.097 where: short stacking energy: -120.019 Base-Backbone interact. energy: 0.392 local terms energy: -120.323355 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -372.896061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.896061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.896061 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.433 local terms energy: -118.055756 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.861 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -266.436901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.436901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.436901 (E_RNA) where: Base-Base interactions energy: -158.254 where: short stacking energy: -78.362 Base-Backbone interact. energy: 0.346 local terms energy: -108.529243 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -160.753301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.753301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.753301 (E_RNA) where: Base-Base interactions energy: -55.388 where: short stacking energy: -47.192 Base-Backbone interact. energy: -0.172 local terms energy: -105.192521 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -151.231823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.231823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.231823 (E_RNA) where: Base-Base interactions energy: -72.904 where: short stacking energy: -52.875 Base-Backbone interact. energy: 0.309 local terms energy: -78.636776 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -452.141512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.141512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.141512 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.453 local terms energy: -144.866905 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -449.081192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.081192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.081192 (E_RNA) where: Base-Base interactions energy: -302.774 where: short stacking energy: -126.841 Base-Backbone interact. energy: -2.566 local terms energy: -143.741700 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -22.583 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -421.007322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.007322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.007322 (E_RNA) where: Base-Base interactions energy: -284.721 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.077 local terms energy: -136.209476 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -33.839 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: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -401.249145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.249145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.249145 (E_RNA) where: Base-Base interactions energy: -273.288 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.272 local terms energy: -127.688401 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -383.985429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.985429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.985429 (E_RNA) where: Base-Base interactions energy: -253.056 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.188 local terms energy: -130.741027 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -380.551621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.551621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.551621 (E_RNA) where: Base-Base interactions energy: -241.698 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.122 local terms energy: -138.731023 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -370.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.131980 (E_RNA) where: Base-Base interactions energy: -251.701 where: short stacking energy: -110.041 Base-Backbone interact. energy: -0.224 local terms energy: -118.207350 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -264.207535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.207535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.207535 (E_RNA) where: Base-Base interactions energy: -160.580 where: short stacking energy: -83.470 Base-Backbone interact. energy: -2.560 local terms energy: -101.067227 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -13.562 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -138.585564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.585564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.585564 (E_RNA) where: Base-Base interactions energy: -50.437 where: short stacking energy: -44.891 Base-Backbone interact. energy: -0.694 local terms energy: -87.454443 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: 4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -118.556761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.556761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.556761 (E_RNA) where: Base-Base interactions energy: -41.450 where: short stacking energy: -35.605 Base-Backbone interact. energy: 0.085 local terms energy: -77.191633 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -458.781277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.781277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.781277 (E_RNA) where: Base-Base interactions energy: -310.086 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.037 local terms energy: -148.658042 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -441.856090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.856090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.856090 (E_RNA) where: Base-Base interactions energy: -298.303 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.746 local terms energy: -142.806649 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -401.531063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.531063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.531063 (E_RNA) where: Base-Base interactions energy: -270.774 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.078 local terms energy: -130.679163 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -413.195452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.195452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.195452 (E_RNA) where: Base-Base interactions energy: -281.953 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.136 local terms energy: -131.106306 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -31.746 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -405.799025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.799025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.799025 (E_RNA) where: Base-Base interactions energy: -270.753 where: short stacking energy: -136.394 Base-Backbone interact. energy: 0.616 local terms energy: -135.661972 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -40.654 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -391.467737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.467737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.467737 (E_RNA) where: Base-Base interactions energy: -273.908 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.210 local terms energy: -117.349655 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -381.507461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.507461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.507461 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -111.386 Base-Backbone interact. energy: -0.697 local terms energy: -118.433323 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -271.757772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.757772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.757772 (E_RNA) where: Base-Base interactions energy: -169.078 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.512 local terms energy: -102.167215 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -143.630567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.630567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.630567 (E_RNA) where: Base-Base interactions energy: -55.726 where: short stacking energy: -44.483 Base-Backbone interact. energy: -1.434 local terms energy: -86.470779 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -132.608346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.608346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.608346 (E_RNA) where: Base-Base interactions energy: -54.214 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.623 local terms energy: -77.771712 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -0.139 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -442.757063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.757063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.757063 (E_RNA) where: Base-Base interactions energy: -298.452 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.044 local terms energy: -144.261446 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -444.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.720153 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.104 local terms energy: -155.400412 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -45.133 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -413.353931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.353931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.353931 (E_RNA) where: Base-Base interactions energy: -269.333 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.010 local terms energy: -144.011156 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -421.158951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.158951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.158951 (E_RNA) where: Base-Base interactions energy: -289.642 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.527 local terms energy: -130.990063 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -404.520929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.520929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.520929 (E_RNA) where: Base-Base interactions energy: -279.834 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.681 local terms energy: -124.006353 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -28.427 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -399.352298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.352298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.352298 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.026 local terms energy: -133.806498 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -376.205308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.205308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.205308 (E_RNA) where: Base-Base interactions energy: -254.848 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.123 local terms energy: -121.234733 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -260.128190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.128190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.128190 (E_RNA) where: Base-Base interactions energy: -162.071 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.321 local terms energy: -97.736636 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -151.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.349014 (E_RNA) where: Base-Base interactions energy: -56.422 where: short stacking energy: -40.780 Base-Backbone interact. energy: -0.785 local terms energy: -94.142063 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -118.504534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.504534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.504534 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -38.419 Base-Backbone interact. energy: -0.307 local terms energy: -79.601412 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: 0.534 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -457.800250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.800250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.800250 (E_RNA) where: Base-Base interactions energy: -311.083 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.019 local terms energy: -146.698179 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -435.496729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.496729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496729 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.501 local terms energy: -129.855241 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -39.945 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -420.715097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.715097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.715097 (E_RNA) where: Base-Base interactions energy: -299.592 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.181 local terms energy: -120.942858 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -400.478548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.478548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.478548 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.037 local terms energy: -124.792005 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -410.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.106059 (E_RNA) where: Base-Base interactions energy: -273.240 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.023 local terms energy: -136.842460 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -398.748905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.748905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.748905 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.129 local terms energy: -129.626341 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -372.532273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.532273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.532273 (E_RNA) where: Base-Base interactions energy: -248.002 where: short stacking energy: -101.014 Base-Backbone interact. energy: -0.205 local terms energy: -124.325306 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -231.764080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.764080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.764080 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -59.206 Base-Backbone interact. energy: -1.231 local terms energy: -91.603823 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -138.690752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.690752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.690752 (E_RNA) where: Base-Base interactions energy: -50.923 where: short stacking energy: -46.951 Base-Backbone interact. energy: -0.709 local terms energy: -87.058696 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -121.283941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.283941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.283941 (E_RNA) where: Base-Base interactions energy: -42.874 where: short stacking energy: -37.967 Base-Backbone interact. energy: 2.361 local terms energy: -80.771174 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -462.207610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207610 (E_RNA) where: Base-Base interactions energy: -311.158 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.041 local terms energy: -151.008568 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -431.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.600780 (E_RNA) where: Base-Base interactions energy: -290.802 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.113 local terms energy: -140.685734 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -429.319519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.319519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.319519 (E_RNA) where: Base-Base interactions energy: -288.232 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.079 local terms energy: -141.008624 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.564 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -393.708317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.708317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.708317 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.045 local terms energy: -124.799462 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -384.868483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.868483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.868483 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.325 local terms energy: -124.531953 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -372.480505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.480505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.480505 (E_RNA) where: Base-Base interactions energy: -247.736 where: short stacking energy: -109.918 Base-Backbone interact. energy: 1.213 local terms energy: -125.957095 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -30.371 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -387.230059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.230059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.230059 (E_RNA) where: Base-Base interactions energy: -270.904 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.131 local terms energy: -116.195573 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -250.923578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.923578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.923578 (E_RNA) where: Base-Base interactions energy: -149.273 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.043 local terms energy: -101.607259 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -17.364 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -123.562425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.562425 (E_RNA) where: Base-Base interactions energy: -41.505 where: short stacking energy: -41.400 Base-Backbone interact. energy: -0.316 local terms energy: -81.741259 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: 7.017 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -117.996841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.996841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.996841 (E_RNA) where: Base-Base interactions energy: -47.730 where: short stacking energy: -40.400 Base-Backbone interact. energy: 0.020 local terms energy: -70.287062 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -455.612482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.612482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.612482 (E_RNA) where: Base-Base interactions energy: -314.516 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.054 local terms energy: -141.043096 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.740 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -423.160021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.160021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.160021 (E_RNA) where: Base-Base interactions energy: -293.535 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.175 local terms energy: -129.449615 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -409.478506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.478506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.478506 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.103 local terms energy: -138.035732 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.592 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: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -413.673054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.673054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.673054 (E_RNA) where: Base-Base interactions energy: -283.760 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.238 local terms energy: -129.675058 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -386.183387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.183387 (E_RNA) where: Base-Base interactions energy: -267.235 where: short stacking energy: -113.687 Base-Backbone interact. energy: -0.524 local terms energy: -118.424273 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -26.937 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -368.105487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.105487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.105487 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.493 local terms energy: -112.910663 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -383.119916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.119916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.119916 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -112.084 Base-Backbone interact. energy: -0.067 local terms energy: -124.886240 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -34.944 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -214.518705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.518705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.518705 (E_RNA) where: Base-Base interactions energy: -122.248 where: short stacking energy: -61.073 Base-Backbone interact. energy: -1.728 local terms energy: -90.542058 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -11.782 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -130.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.886015 (E_RNA) where: Base-Base interactions energy: -42.619 where: short stacking energy: -40.172 Base-Backbone interact. energy: -0.121 local terms energy: -88.145555 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -110.598097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.598097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.598097 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -42.202 Base-Backbone interact. energy: 3.838 local terms energy: -72.206982 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -8.947 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -461.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.708262 (E_RNA) where: Base-Base interactions energy: -316.047 where: short stacking energy: -131.915 Base-Backbone interact. energy: -2.699 local terms energy: -142.962079 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.399 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: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -423.862308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.862308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.862308 (E_RNA) where: Base-Base interactions energy: -289.136 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.352 local terms energy: -134.374524 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -418.220093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.220093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220093 (E_RNA) where: Base-Base interactions energy: -276.560 where: short stacking energy: -126.203 Base-Backbone interact. energy: -0.510 local terms energy: -141.150714 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -405.430926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.430926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.430926 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.492 local terms energy: -131.931640 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -388.474221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.474221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.474221 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.346 local terms energy: -128.041661 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -29.823 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -376.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.846705 (E_RNA) where: Base-Base interactions energy: -252.586 where: short stacking energy: -124.213 Base-Backbone interact. energy: 0.071 local terms energy: -124.331738 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -374.581698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.581698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.581698 (E_RNA) where: Base-Base interactions energy: -246.452 where: short stacking energy: -116.071 Base-Backbone interact. energy: 0.248 local terms energy: -128.377520 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -239.115642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.115642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.115642 (E_RNA) where: Base-Base interactions energy: -136.097 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.071 local terms energy: -102.947670 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -129.695617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695617 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -50.260 Base-Backbone interact. energy: -0.553 local terms energy: -77.561754 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -3.462 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -144.640983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.640983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.640983 (E_RNA) where: Base-Base interactions energy: -61.915 where: short stacking energy: -43.919 Base-Backbone interact. energy: 0.230 local terms energy: -82.956685 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -440.809403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.809403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.809403 (E_RNA) where: Base-Base interactions energy: -296.484 where: short stacking energy: -127.805 Base-Backbone interact. energy: -1.229 local terms energy: -143.096395 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -16.677 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -440.710042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.710042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.710042 (E_RNA) where: Base-Base interactions energy: -298.481 where: short stacking energy: -142.141 Base-Backbone interact. energy: 0.575 local terms energy: -142.803479 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -411.653582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.653582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.653582 (E_RNA) where: Base-Base interactions energy: -302.359 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.371 local terms energy: -108.923846 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -412.804401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.804401 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -127.619 Base-Backbone interact. energy: -0.010 local terms energy: -139.460278 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -388.902751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.902751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.902751 (E_RNA) where: Base-Base interactions energy: -266.629 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.096 local terms energy: -122.177314 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -384.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.911169 (E_RNA) where: Base-Base interactions energy: -265.480 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.032 local terms energy: -119.398670 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -33.499 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -374.697496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.697496 (E_RNA) where: Base-Base interactions energy: -255.325 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.209 local terms energy: -119.164073 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -224.743359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.743359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.743359 (E_RNA) where: Base-Base interactions energy: -130.778 where: short stacking energy: -62.513 Base-Backbone interact. energy: -0.074 local terms energy: -93.891456 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -15.560 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -142.179141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.179141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.179141 (E_RNA) where: Base-Base interactions energy: -62.884 where: short stacking energy: -27.890 Base-Backbone interact. energy: 0.652 local terms energy: -79.947492 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: 0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -123.260491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.260491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.260491 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.446 local terms energy: -74.324678 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.811 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -461.435857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.435857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.435857 (E_RNA) where: Base-Base interactions energy: -305.614 where: short stacking energy: -137.966 Base-Backbone interact. energy: -2.896 local terms energy: -152.925967 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.408 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: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -434.846620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.846620 (E_RNA) where: Base-Base interactions energy: -289.448 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.232 local terms energy: -145.166880 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -36.205 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -409.551962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.551962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.551962 (E_RNA) where: Base-Base interactions energy: -279.398 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.166 local terms energy: -129.987960 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -401.406820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.406820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.406820 (E_RNA) where: Base-Base interactions energy: -280.661 where: short stacking energy: -129.991 Base-Backbone interact. energy: 0.373 local terms energy: -121.118213 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -396.068620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.068620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.068620 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.050 local terms energy: -138.083671 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -383.574118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.574118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.574118 (E_RNA) where: Base-Base interactions energy: -271.059 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.442 local terms energy: -112.073239 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -354.662777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662777 (E_RNA) where: Base-Base interactions energy: -243.359 where: short stacking energy: -113.094 Base-Backbone interact. energy: 0.040 local terms energy: -111.343906 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -26.305 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -268.082334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.082334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.082334 (E_RNA) where: Base-Base interactions energy: -162.065 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.151 local terms energy: -105.866183 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -145.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.438019 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -45.149 Base-Backbone interact. energy: -0.237 local terms energy: -88.200934 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -129.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.405783 (E_RNA) where: Base-Base interactions energy: -53.924 where: short stacking energy: -42.210 Base-Backbone interact. energy: 1.214 local terms energy: -76.695710 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -10.189 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: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -439.721883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.721883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.721883 (E_RNA) where: Base-Base interactions energy: -299.126 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.156 local terms energy: -140.439972 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -440.509645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.509645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.509645 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -134.423 Base-Backbone interact. energy: 0.226 local terms energy: -133.207236 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -38.743 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -414.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.913547 (E_RNA) where: Base-Base interactions energy: -281.739 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.101 local terms energy: -133.073132 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -410.246552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.246552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.246552 (E_RNA) where: Base-Base interactions energy: -278.903 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.021 local terms energy: -131.322903 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.382 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -388.291378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.291378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.291378 (E_RNA) where: Base-Base interactions energy: -255.119 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.506 local terms energy: -132.665521 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.494 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: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -382.386458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.386458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386458 (E_RNA) where: Base-Base interactions energy: -254.767 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.030 local terms energy: -127.589860 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -26.343 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -358.617566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.617566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.617566 (E_RNA) where: Base-Base interactions energy: -240.624 where: short stacking energy: -100.936 Base-Backbone interact. energy: -0.203 local terms energy: -117.790403 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -266.911289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.911289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911289 (E_RNA) where: Base-Base interactions energy: -168.347 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.149 local terms energy: -98.414888 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -19.520 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: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -154.325538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.325538 (E_RNA) where: Base-Base interactions energy: -69.930 where: short stacking energy: -49.093 Base-Backbone interact. energy: -0.207 local terms energy: -84.187938 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -142.399998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.399998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.399998 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -34.949 Base-Backbone interact. energy: 0.616 local terms energy: -76.558933 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -436.022720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.022720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.022720 (E_RNA) where: Base-Base interactions energy: -296.782 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.926 local terms energy: -138.314982 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -36.036 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -447.180996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.180996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.180996 (E_RNA) where: Base-Base interactions energy: -308.474 where: short stacking energy: -134.968 Base-Backbone interact. energy: -0.091 local terms energy: -138.615834 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -426.609168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.609168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.609168 (E_RNA) where: Base-Base interactions energy: -291.067 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.067 local terms energy: -135.474629 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -421.118749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.118749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.118749 (E_RNA) where: Base-Base interactions energy: -280.864 where: short stacking energy: -137.002 Base-Backbone interact. energy: 0.319 local terms energy: -140.573753 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.161 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -406.364073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.364073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.364073 (E_RNA) where: Base-Base interactions energy: -274.553 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.347 local terms energy: -131.464112 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -380.034479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.034479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.034479 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -103.526 Base-Backbone interact. energy: -0.199 local terms energy: -121.564769 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -377.119475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.119475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.119475 (E_RNA) where: Base-Base interactions energy: -246.483 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.671 local terms energy: -129.965195 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -34.663 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -271.527956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527956 (E_RNA) where: Base-Base interactions energy: -172.375 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.833 local terms energy: -98.319583 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -22.831 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -134.775266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.775266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.775266 (E_RNA) where: Base-Base interactions energy: -56.437 where: short stacking energy: -47.756 Base-Backbone interact. energy: 2.502 local terms energy: -80.840175 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -2.946 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: 397 Temperature: 1.350000 Total energy: -170.701659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.701659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.701659 (E_RNA) where: Base-Base interactions energy: -93.148 where: short stacking energy: -54.004 Base-Backbone interact. energy: 0.262 local terms energy: -77.815371 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -454.267218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267218 (E_RNA) where: Base-Base interactions energy: -301.378 where: short stacking energy: -134.922 Base-Backbone interact. energy: -1.552 local terms energy: -151.336921 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -39.822 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -431.227406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.227406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.227406 (E_RNA) where: Base-Base interactions energy: -299.280 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.049 local terms energy: -131.898447 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -421.272580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.272580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.272580 (E_RNA) where: Base-Base interactions energy: -280.686 where: short stacking energy: -136.642 Base-Backbone interact. energy: 0.202 local terms energy: -140.788897 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -419.317455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.317455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.317455 (E_RNA) where: Base-Base interactions energy: -285.248 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.222 local terms energy: -133.847226 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -393.619566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.619566 (E_RNA) where: Base-Base interactions energy: -266.729 where: short stacking energy: -114.416 Base-Backbone interact. energy: -0.057 local terms energy: -126.833680 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -376.534527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.534527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.534527 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -106.060 Base-Backbone interact. energy: 2.028 local terms energy: -116.997238 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -28.291 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -371.013669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.013669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.013669 (E_RNA) where: Base-Base interactions energy: -254.309 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.103 local terms energy: -116.602139 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -249.981081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.981081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.981081 (E_RNA) where: Base-Base interactions energy: -147.139 where: short stacking energy: -77.133 Base-Backbone interact. energy: 0.198 local terms energy: -103.039684 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -19.637 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: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -145.098767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.098767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.098767 (E_RNA) where: Base-Base interactions energy: -55.849 where: short stacking energy: -52.051 Base-Backbone interact. energy: 0.027 local terms energy: -89.276502 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -17.964 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -118.652809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.652809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.652809 (E_RNA) where: Base-Base interactions energy: -30.702 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.292 local terms energy: -87.658009 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: 1.842 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -450.264588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.264588 (E_RNA) where: Base-Base interactions energy: -303.685 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.347 local terms energy: -146.233136 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -416.421895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.421895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.421895 (E_RNA) where: Base-Base interactions energy: -283.677 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.568 local terms energy: -132.176401 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.453 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -427.054344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.054344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054344 (E_RNA) where: Base-Base interactions energy: -289.247 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.872 local terms energy: -136.935819 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -419.385530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.385530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.385530 (E_RNA) where: Base-Base interactions energy: -274.692 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.699 local terms energy: -143.994321 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -42.086 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -389.984140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.984140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.984140 (E_RNA) where: Base-Base interactions energy: -261.355 where: short stacking energy: -122.540 Base-Backbone interact. energy: -0.273 local terms energy: -128.355934 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -390.791381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791381 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -121.343 Base-Backbone interact. energy: 0.443 local terms energy: -127.296670 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -370.428519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.428519 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -108.319 Base-Backbone interact. energy: -0.369 local terms energy: -127.943692 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -262.717750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.717750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.717750 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -82.060 Base-Backbone interact. energy: 0.122 local terms energy: -103.730302 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -17.050 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -127.966981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.966981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.966981 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -40.351 Base-Backbone interact. energy: 0.604 local terms energy: -79.016256 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -132.881971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.881971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.881971 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -45.980 Base-Backbone interact. energy: -0.222 local terms energy: -82.885554 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -454.905687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.905687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.905687 (E_RNA) where: Base-Base interactions energy: -309.832 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.448 local terms energy: -144.625228 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -415.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.926173 (E_RNA) where: Base-Base interactions energy: -279.836 where: short stacking energy: -121.075 Base-Backbone interact. energy: -0.503 local terms energy: -135.587403 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -32.896 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -442.414958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.414958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.414958 (E_RNA) where: Base-Base interactions energy: -307.331 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.064 local terms energy: -135.020456 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -396.108492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.108492 (E_RNA) where: Base-Base interactions energy: -264.690 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.495 local terms energy: -130.923785 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.077 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -400.052691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.052691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.052691 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.013 local terms energy: -135.530535 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -38.261 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -384.163142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.163142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.163142 (E_RNA) where: Base-Base interactions energy: -255.288 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.548 local terms energy: -128.327006 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -32.935 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -372.978008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.978008 (E_RNA) where: Base-Base interactions energy: -246.039 where: short stacking energy: -113.895 Base-Backbone interact. energy: 2.732 local terms energy: -129.670852 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -267.876998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.876998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.876998 (E_RNA) where: Base-Base interactions energy: -160.115 where: short stacking energy: -80.885 Base-Backbone interact. energy: 0.025 local terms energy: -107.786541 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -125.232278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.232278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.232278 (E_RNA) where: Base-Base interactions energy: -48.197 where: short stacking energy: -45.861 Base-Backbone interact. energy: 0.447 local terms energy: -77.481898 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -130.988261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.988261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.988261 (E_RNA) where: Base-Base interactions energy: -41.077 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.518 local terms energy: -89.394151 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -448.148074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.148074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.148074 (E_RNA) where: Base-Base interactions energy: -296.246 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.049 local terms energy: -151.853011 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -44.651 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -436.285160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.285160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.285160 (E_RNA) where: Base-Base interactions energy: -296.337 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.362 local terms energy: -139.585502 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -410.628893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.628893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.628893 (E_RNA) where: Base-Base interactions energy: -284.491 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.115 local terms energy: -126.022746 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -409.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.474838 (E_RNA) where: Base-Base interactions energy: -272.386 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.003 local terms energy: -137.085172 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -32.811 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: 401 Temperature: 1.100000 Total energy: -384.137392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.137392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.137392 (E_RNA) where: Base-Base interactions energy: -253.777 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.297 local terms energy: -130.063793 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.696 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -386.290140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.290140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.290140 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -113.025 Base-Backbone interact. energy: 0.853 local terms energy: -125.973651 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -369.091044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.091044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.091044 (E_RNA) where: Base-Base interactions energy: -242.711 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.014 local terms energy: -126.366357 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.131 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -264.327319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.327319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327319 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -86.588 Base-Backbone interact. energy: -0.098 local terms energy: -104.320757 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -20.551 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -124.835347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.835347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.835347 (E_RNA) where: Base-Base interactions energy: -40.710 where: short stacking energy: -36.121 Base-Backbone interact. energy: -1.543 local terms energy: -82.582487 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -3.443 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -122.541537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.541537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.541537 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -39.262 Base-Backbone interact. energy: 0.045 local terms energy: -67.976792 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -8.140 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -447.211688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.211688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.211688 (E_RNA) where: Base-Base interactions energy: -307.083 where: short stacking energy: -130.580 Base-Backbone interact. energy: -0.237 local terms energy: -139.891315 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -448.692444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.692444 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.061 local terms energy: -141.692820 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -414.058257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.058257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.058257 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -135.462 Base-Backbone interact. energy: 0.007 local terms energy: -135.526789 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -423.656892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.656892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.656892 (E_RNA) where: Base-Base interactions energy: -303.183 where: short stacking energy: -128.100 Base-Backbone interact. energy: -0.082 local terms energy: -120.391719 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.174 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -416.852419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.852419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852419 (E_RNA) where: Base-Base interactions energy: -288.506 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.724 local terms energy: -127.623171 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -33.939 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -385.448236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448236 (E_RNA) where: Base-Base interactions energy: -259.941 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.346 local terms energy: -125.161228 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -31.406 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -378.661417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.661417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.661417 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.055 local terms energy: -134.809059 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -252.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.273915 (E_RNA) where: Base-Base interactions energy: -155.285 where: short stacking energy: -76.671 Base-Backbone interact. energy: 0.960 local terms energy: -97.948551 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -144.114017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.114017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.114017 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -47.419 Base-Backbone interact. energy: -0.229 local terms energy: -84.208818 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -141.513701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.513701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.513701 (E_RNA) where: Base-Base interactions energy: -46.331 where: short stacking energy: -38.599 Base-Backbone interact. energy: -0.423 local terms energy: -94.759593 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -454.724657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.724657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.724657 (E_RNA) where: Base-Base interactions energy: -305.276 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.072 local terms energy: -149.376545 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -40.116 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -446.479328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.479328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.479328 (E_RNA) where: Base-Base interactions energy: -309.582 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.252 local terms energy: -136.645992 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -411.032132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.032132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.032132 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -137.211 Base-Backbone interact. energy: 0.370 local terms energy: -131.098221 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -41.522 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -416.096344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096344 (E_RNA) where: Base-Base interactions energy: -279.172 where: short stacking energy: -126.301 Base-Backbone interact. energy: -0.108 local terms energy: -136.816274 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -34.100 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -409.337705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.337705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.337705 (E_RNA) where: Base-Base interactions energy: -275.005 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.217 local terms energy: -134.116477 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -402.257997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.257997 (E_RNA) where: Base-Base interactions energy: -265.036 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.080 local terms energy: -137.142134 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -374.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.365560 (E_RNA) where: Base-Base interactions energy: -257.649 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.206 local terms energy: -116.510889 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -241.345233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.345233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.345233 (E_RNA) where: Base-Base interactions energy: -149.079 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.405 local terms energy: -91.860390 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -128.729225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.729225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.729225 (E_RNA) where: Base-Base interactions energy: -59.010 where: short stacking energy: -46.741 Base-Backbone interact. energy: 0.702 local terms energy: -70.421579 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -127.161428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.161428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.161428 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -52.402 Base-Backbone interact. energy: 3.516 local terms energy: -77.548900 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -457.275813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.275813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.275813 (E_RNA) where: Base-Base interactions energy: -323.173 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.034 local terms energy: -134.069180 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -436.497372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.497372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.497372 (E_RNA) where: Base-Base interactions energy: -290.888 where: short stacking energy: -131.928 Base-Backbone interact. energy: -1.044 local terms energy: -144.565327 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -41.705 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -422.815693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.815693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.815693 (E_RNA) where: Base-Base interactions energy: -285.393 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.361 local terms energy: -137.061291 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.201 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -404.118506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.118506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.118506 (E_RNA) where: Base-Base interactions energy: -271.579 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.185 local terms energy: -132.354554 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -22.792 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -397.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.802248 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.184 local terms energy: -129.726592 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -392.215100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.215100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.215100 (E_RNA) where: Base-Base interactions energy: -270.255 where: short stacking energy: -128.442 Base-Backbone interact. energy: 0.001 local terms energy: -121.961337 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -376.700079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.700079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.700079 (E_RNA) where: Base-Base interactions energy: -254.775 where: short stacking energy: -114.759 Base-Backbone interact. energy: -0.139 local terms energy: -121.785750 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -262.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.649390 (E_RNA) where: Base-Base interactions energy: -156.070 where: short stacking energy: -67.998 Base-Backbone interact. energy: -1.019 local terms energy: -105.560124 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -150.962845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.962845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.962845 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -48.828 Base-Backbone interact. energy: -0.253 local terms energy: -97.537660 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -10.022 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: 404 Temperature: 1.350000 Total energy: -118.639214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.639214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.639214 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -26.840 Base-Backbone interact. energy: 0.264 local terms energy: -76.875907 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -455.740081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.740081 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.291 local terms energy: -151.657788 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -422.313443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.313443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.313443 (E_RNA) where: Base-Base interactions energy: -285.283 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.045 local terms energy: -136.985771 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -422.724256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.724256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.724256 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.130 local terms energy: -139.428796 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -36.918 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -431.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.187912 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.008 local terms energy: -136.912846 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -394.039103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039103 (E_RNA) where: Base-Base interactions energy: -269.539 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.283 local terms energy: -124.216725 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -25.692 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: 405 Temperature: 1.150000 Total energy: -375.033541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.033541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.033541 (E_RNA) where: Base-Base interactions energy: -263.899 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.304 local terms energy: -110.831222 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -385.814557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.814557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.814557 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -109.119 Base-Backbone interact. energy: 0.088 local terms energy: -129.986245 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -258.808201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.808201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.808201 (E_RNA) where: Base-Base interactions energy: -158.887 where: short stacking energy: -76.777 Base-Backbone interact. energy: 2.518 local terms energy: -102.439631 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -135.079142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.079142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.079142 (E_RNA) where: Base-Base interactions energy: -54.170 where: short stacking energy: -26.535 Base-Backbone interact. energy: -0.538 local terms energy: -80.371839 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -124.581715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.581715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.581715 (E_RNA) where: Base-Base interactions energy: -68.354 where: short stacking energy: -23.112 Base-Backbone interact. energy: 0.931 local terms energy: -57.158300 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: 5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -450.282448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.282448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.282448 (E_RNA) where: Base-Base interactions energy: -305.569 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.239 local terms energy: -144.473708 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -436.142445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.142445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.142445 (E_RNA) where: Base-Base interactions energy: -311.088 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.931 local terms energy: -124.123408 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -31.105 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -431.902080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.902080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.902080 (E_RNA) where: Base-Base interactions energy: -284.965 where: short stacking energy: -130.181 Base-Backbone interact. energy: -1.985 local terms energy: -144.951559 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -426.271979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.271979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.271979 (E_RNA) where: Base-Base interactions energy: -291.884 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.101 local terms energy: -134.286503 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -394.593233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.593233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.593233 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.361 local terms energy: -114.590103 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -380.477167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.477167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.477167 (E_RNA) where: Base-Base interactions energy: -250.186 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.047 local terms energy: -130.244550 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.778 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -389.519384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.519384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.519384 (E_RNA) where: Base-Base interactions energy: -261.650 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.606 local terms energy: -127.263589 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -31.460 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -225.023373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.023373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.023373 (E_RNA) where: Base-Base interactions energy: -129.902 where: short stacking energy: -71.787 Base-Backbone interact. energy: -0.994 local terms energy: -94.127773 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -134.390318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.390318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.390318 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -42.543 Base-Backbone interact. energy: 0.163 local terms energy: -88.793328 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -130.405720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.405720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.405720 (E_RNA) where: Base-Base interactions energy: -54.490 where: short stacking energy: -44.922 Base-Backbone interact. energy: -0.649 local terms energy: -75.267628 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -451.660670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.660670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.660670 (E_RNA) where: Base-Base interactions energy: -304.013 where: short stacking energy: -124.457 Base-Backbone interact. energy: -0.309 local terms energy: -147.339090 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -445.087010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.087010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.087010 (E_RNA) where: Base-Base interactions energy: -303.040 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.024 local terms energy: -142.023423 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -421.246984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.246984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.246984 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -128.165 Base-Backbone interact. energy: -1.076 local terms energy: -135.916141 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -427.388728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.388728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.388728 (E_RNA) where: Base-Base interactions energy: -285.779 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.658 local terms energy: -140.951756 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -406.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.874587 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -118.848 Base-Backbone interact. energy: 0.976 local terms energy: -130.910589 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.310 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -386.155816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.155816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155816 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.272 local terms energy: -130.275607 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -363.499891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.499891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.499891 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.280 local terms energy: -112.858694 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -29.991 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -246.908010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.908010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.908010 (E_RNA) where: Base-Base interactions energy: -149.765 where: short stacking energy: -75.144 Base-Backbone interact. energy: -0.533 local terms energy: -96.610462 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -13.291 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -137.488320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.488320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.488320 (E_RNA) where: Base-Base interactions energy: -55.401 where: short stacking energy: -40.436 Base-Backbone interact. energy: 0.673 local terms energy: -82.760977 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -5.425 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -130.885769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.885769 (E_RNA) where: Base-Base interactions energy: -49.761 where: short stacking energy: -46.528 Base-Backbone interact. energy: 2.323 local terms energy: -83.447257 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -444.403289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.403289 (E_RNA) where: Base-Base interactions energy: -298.319 where: short stacking energy: -138.764 Base-Backbone interact. energy: -1.496 local terms energy: -144.588891 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -443.999679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.999679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.999679 (E_RNA) where: Base-Base interactions energy: -311.038 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.796 local terms energy: -132.165645 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -419.688309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.688309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.688309 (E_RNA) where: Base-Base interactions energy: -280.433 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.398 local terms energy: -138.856630 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -40.909 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -413.521319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.521319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.521319 (E_RNA) where: Base-Base interactions energy: -290.040 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.831 local terms energy: -122.650564 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -411.552674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.552674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.552674 (E_RNA) where: Base-Base interactions energy: -276.121 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.165 local terms energy: -135.266580 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -39.841 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -387.474386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.474386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.474386 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -118.586 Base-Backbone interact. energy: 0.093 local terms energy: -117.729063 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.342 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -367.820582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.820582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.820582 (E_RNA) where: Base-Base interactions energy: -252.395 where: short stacking energy: -118.951 Base-Backbone interact. energy: 1.150 local terms energy: -116.575150 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -277.043790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.043790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.043790 (E_RNA) where: Base-Base interactions energy: -167.699 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.296 local terms energy: -109.047801 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -142.134386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.134386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.134386 (E_RNA) where: Base-Base interactions energy: -56.633 where: short stacking energy: -44.393 Base-Backbone interact. energy: -1.233 local terms energy: -84.267738 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -3.331 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -136.068831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.068831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.068831 (E_RNA) where: Base-Base interactions energy: -56.388 where: short stacking energy: -26.622 Base-Backbone interact. energy: -0.840 local terms energy: -78.841019 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -455.618467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.618467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.618467 (E_RNA) where: Base-Base interactions energy: -299.524 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.010 local terms energy: -156.084593 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -21.250 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -448.411327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.411327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.411327 (E_RNA) where: Base-Base interactions energy: -308.086 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.299 local terms energy: -140.025440 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -411.188044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.188044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.188044 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.766 local terms energy: -138.020160 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.741 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -415.064691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.064691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.064691 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -126.624 Base-Backbone interact. energy: -1.193 local terms energy: -134.017329 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -19.809 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -406.473852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.473852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473852 (E_RNA) where: Base-Base interactions energy: -276.213 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.498 local terms energy: -129.762417 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -387.724815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.724815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.724815 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.839 local terms energy: -119.760483 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -372.537300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.537300 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.030 local terms energy: -114.770507 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -259.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.275901 (E_RNA) where: Base-Base interactions energy: -166.801 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.132 local terms energy: -92.342788 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -132.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.465566 (E_RNA) where: Base-Base interactions energy: -53.720 where: short stacking energy: -32.169 Base-Backbone interact. energy: -0.481 local terms energy: -78.264382 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -117.828330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.828330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.828330 (E_RNA) where: Base-Base interactions energy: -47.834 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.263 local terms energy: -69.730948 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -457.039433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.039433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.039433 (E_RNA) where: Base-Base interactions energy: -303.544 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.028 local terms energy: -153.467416 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -447.459959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.459959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.459959 (E_RNA) where: Base-Base interactions energy: -300.788 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.054 local terms energy: -146.618686 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.258 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -419.118076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.118076 (E_RNA) where: Base-Base interactions energy: -288.560 where: short stacking energy: -127.805 Base-Backbone interact. energy: 1.014 local terms energy: -131.572664 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -402.493213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.493213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.493213 (E_RNA) where: Base-Base interactions energy: -269.260 where: short stacking energy: -116.209 Base-Backbone interact. energy: 0.331 local terms energy: -133.564634 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -390.167679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167679 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -117.293 Base-Backbone interact. energy: -0.312 local terms energy: -127.667153 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -385.165663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.165663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.165663 (E_RNA) where: Base-Base interactions energy: -266.051 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.256 local terms energy: -118.858432 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -370.206170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.206170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.206170 (E_RNA) where: Base-Base interactions energy: -244.944 where: short stacking energy: -102.780 Base-Backbone interact. energy: -0.170 local terms energy: -125.092418 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -266.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.230905 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.025 local terms energy: -107.221324 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -136.516186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.516186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.516186 (E_RNA) where: Base-Base interactions energy: -57.055 where: short stacking energy: -43.563 Base-Backbone interact. energy: 2.072 local terms energy: -81.532881 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -3.858 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: 410 Temperature: 1.350000 Total energy: -125.159748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.159748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.159748 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.723 local terms energy: -82.061403 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -9.345 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -456.488692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.488692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.488692 (E_RNA) where: Base-Base interactions energy: -305.763 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.019 local terms energy: -150.707137 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -42.997 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: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -429.126681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.126681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.126681 (E_RNA) where: Base-Base interactions energy: -298.122 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.614 local terms energy: -130.391086 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.404 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -436.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771754 (E_RNA) where: Base-Base interactions energy: -297.117 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.105 local terms energy: -139.549353 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.623 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -393.957507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.957507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.957507 (E_RNA) where: Base-Base interactions energy: -261.012 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.017 local terms energy: -132.929073 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -400.963405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.963405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.963405 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.003 local terms energy: -134.666142 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.515 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -389.499400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.499400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.499400 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.123 local terms energy: -118.709606 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -383.406133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.406133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406133 (E_RNA) where: Base-Base interactions energy: -254.213 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.230 local terms energy: -128.963286 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -251.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.346202 (E_RNA) where: Base-Base interactions energy: -146.682 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.366 local terms energy: -104.297709 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -133.176651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.176651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.176651 (E_RNA) where: Base-Base interactions energy: -48.936 where: short stacking energy: -49.336 Base-Backbone interact. energy: -0.145 local terms energy: -84.096503 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -129.139495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.139495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.139495 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -35.092 Base-Backbone interact. energy: -0.197 local terms energy: -84.467124 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: 6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -440.472051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.472051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.472051 (E_RNA) where: Base-Base interactions energy: -300.910 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.871 local terms energy: -138.690178 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -437.272777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.272777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.272777 (E_RNA) where: Base-Base interactions energy: -290.358 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.012 local terms energy: -146.902527 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.290 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -433.960813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.960813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.960813 (E_RNA) where: Base-Base interactions energy: -303.356 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.502 local terms energy: -130.103474 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -394.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663229 (E_RNA) where: Base-Base interactions energy: -261.996 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.058 local terms energy: -132.609199 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -391.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.079036 (E_RNA) where: Base-Base interactions energy: -261.217 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.859 local terms energy: -129.003572 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -376.986999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.986999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.986999 (E_RNA) where: Base-Base interactions energy: -255.485 where: short stacking energy: -120.069 Base-Backbone interact. energy: 0.372 local terms energy: -121.874392 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -376.248978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.248978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.248978 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.042 local terms energy: -119.807275 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -268.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400126 (E_RNA) where: Base-Base interactions energy: -164.079 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.025 local terms energy: -104.296703 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -127.697112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.697112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.697112 (E_RNA) where: Base-Base interactions energy: -37.486 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.169 local terms energy: -90.041871 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: 1.577 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -132.075319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.075319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.075319 (E_RNA) where: Base-Base interactions energy: -37.425 where: short stacking energy: -25.046 Base-Backbone interact. energy: -0.404 local terms energy: -94.245736 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -432.160964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.160964 (E_RNA) where: Base-Base interactions energy: -298.622 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.064 local terms energy: -133.474614 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -452.926143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.926143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.926143 (E_RNA) where: Base-Base interactions energy: -316.434 where: short stacking energy: -130.415 Base-Backbone interact. energy: -0.101 local terms energy: -136.390381 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.855 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -435.130484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.130484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.130484 (E_RNA) where: Base-Base interactions energy: -291.859 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.006 local terms energy: -143.265084 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -42.366 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -398.469043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.469043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.469043 (E_RNA) where: Base-Base interactions energy: -271.113 where: short stacking energy: -130.704 Base-Backbone interact. energy: -1.086 local terms energy: -126.269756 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -18.189 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -408.180734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.180734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.180734 (E_RNA) where: Base-Base interactions energy: -274.945 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.470 local terms energy: -132.766506 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -36.614 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -370.276502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.276502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.276502 (E_RNA) where: Base-Base interactions energy: -248.935 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.959 local terms energy: -120.381946 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -388.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.360316 (E_RNA) where: Base-Base interactions energy: -271.547 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.121 local terms energy: -116.692296 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -260.559844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.559844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.559844 (E_RNA) where: Base-Base interactions energy: -159.374 where: short stacking energy: -67.412 Base-Backbone interact. energy: -0.173 local terms energy: -101.012700 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -133.471658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.471658 (E_RNA) where: Base-Base interactions energy: -52.839 where: short stacking energy: -46.589 Base-Backbone interact. energy: 1.901 local terms energy: -82.533896 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -10.055 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -132.773523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.773523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.773523 (E_RNA) where: Base-Base interactions energy: -63.605 where: short stacking energy: -39.413 Base-Backbone interact. energy: 0.321 local terms energy: -69.488865 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: 2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -458.467901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.467901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.467901 (E_RNA) where: Base-Base interactions energy: -320.715 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.812 local terms energy: -136.940579 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -39.777 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -434.952323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.952323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.952323 (E_RNA) where: Base-Base interactions energy: -297.793 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.065 local terms energy: -137.094546 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.039 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -430.992947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.992947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.992947 (E_RNA) where: Base-Base interactions energy: -286.292 where: short stacking energy: -130.487 Base-Backbone interact. energy: -0.000 local terms energy: -144.700526 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -406.665432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665432 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.646 local terms energy: -125.601984 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.168 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -379.723104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.723104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723104 (E_RNA) where: Base-Base interactions energy: -253.906 where: short stacking energy: -113.557 Base-Backbone interact. energy: 0.023 local terms energy: -125.839832 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -392.470511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.470511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.470511 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.046 local terms energy: -124.540073 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.229 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -396.295726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295726 (E_RNA) where: Base-Base interactions energy: -265.959 where: short stacking energy: -130.491 Base-Backbone interact. energy: 0.734 local terms energy: -131.070543 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -36.516 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -266.815896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.815896 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -96.093 Base-Backbone interact. energy: -0.126 local terms energy: -98.792393 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -143.774064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.774064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.774064 (E_RNA) where: Base-Base interactions energy: -49.670 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.692 local terms energy: -93.411979 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -114.281097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.281097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.281097 (E_RNA) where: Base-Base interactions energy: -34.199 where: short stacking energy: -34.199 Base-Backbone interact. energy: -0.070 local terms energy: -80.012145 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -443.057243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.057243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.057243 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -132.967 Base-Backbone interact. energy: 0.621 local terms energy: -139.298435 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -443.309231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.309231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.309231 (E_RNA) where: Base-Base interactions energy: -299.255 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.561 local terms energy: -143.493497 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -421.038788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.038788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.038788 (E_RNA) where: Base-Base interactions energy: -282.052 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.105 local terms energy: -138.881897 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -407.560967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.560967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.560967 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -124.597 Base-Backbone interact. energy: 1.095 local terms energy: -145.318490 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -404.773034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.773034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.773034 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.018 local terms energy: -140.668278 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -36.307 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -392.033026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.033026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.033026 (E_RNA) where: Base-Base interactions energy: -264.288 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.054 local terms energy: -127.691798 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -31.406 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -373.602179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.602179 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -105.868 Base-Backbone interact. energy: 0.213 local terms energy: -125.457405 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -263.932339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.932339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.932339 (E_RNA) where: Base-Base interactions energy: -163.767 where: short stacking energy: -90.113 Base-Backbone interact. energy: 0.998 local terms energy: -101.163596 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -140.032183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.032183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.032183 (E_RNA) where: Base-Base interactions energy: -70.794 where: short stacking energy: -46.671 Base-Backbone interact. energy: -1.329 local terms energy: -67.909301 where: bonds (distance) C4'-P energy: -8.885 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -4.355 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: 415 Temperature: 1.350000 Total energy: -134.700653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.700653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.700653 (E_RNA) where: Base-Base interactions energy: -52.921 where: short stacking energy: -42.551 Base-Backbone interact. energy: -0.235 local terms energy: -81.544616 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -2.335 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -447.845741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.845741 (E_RNA) where: Base-Base interactions energy: -302.627 where: short stacking energy: -135.749 Base-Backbone interact. energy: -2.128 local terms energy: -143.091233 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -43.137 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -426.099254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.099254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.099254 (E_RNA) where: Base-Base interactions energy: -294.389 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.165 local terms energy: -131.545393 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.769 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: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -410.470663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.470663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.470663 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.994 local terms energy: -132.015562 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -419.279337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.279337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.279337 (E_RNA) where: Base-Base interactions energy: -280.815 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.007 local terms energy: -138.457757 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -42.713 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -404.105372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.105372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.105372 (E_RNA) where: Base-Base interactions energy: -284.967 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.383 local terms energy: -118.756066 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -24.526 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -386.813440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.813440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.813440 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.097 local terms energy: -132.034137 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -355.755734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.755734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.755734 (E_RNA) where: Base-Base interactions energy: -249.728 where: short stacking energy: -116.654 Base-Backbone interact. energy: 0.054 local terms energy: -106.082411 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -28.463 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -242.938672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.938672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.938672 (E_RNA) where: Base-Base interactions energy: -138.861 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.081 local terms energy: -103.996641 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -14.950 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: 416 Temperature: 1.300000 Total energy: -133.173454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.173454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.173454 (E_RNA) where: Base-Base interactions energy: -50.860 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.411 local terms energy: -81.902423 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -125.591764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.591764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.591764 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -36.494 Base-Backbone interact. energy: 0.928 local terms energy: -71.050420 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -450.845176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.845176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.845176 (E_RNA) where: Base-Base interactions energy: -306.862 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.500 local terms energy: -143.482803 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -43.311 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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -418.408787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.408787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.408787 (E_RNA) where: Base-Base interactions energy: -278.514 where: short stacking energy: -134.727 Base-Backbone interact. energy: -0.192 local terms energy: -139.702569 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -425.877660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.877660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.877660 (E_RNA) where: Base-Base interactions energy: -282.837 where: short stacking energy: -127.170 Base-Backbone interact. energy: 0.029 local terms energy: -143.070038 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -392.802072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.802072 (E_RNA) where: Base-Base interactions energy: -264.730 where: short stacking energy: -111.045 Base-Backbone interact. energy: -1.033 local terms energy: -127.039291 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -399.136476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.136476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.136476 (E_RNA) where: Base-Base interactions energy: -276.415 where: short stacking energy: -119.147 Base-Backbone interact. energy: 0.375 local terms energy: -123.096437 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -37.186 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -391.091904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.091904 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.265 local terms energy: -123.550659 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -377.290968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.290968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.290968 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -117.812 Base-Backbone interact. energy: -0.083 local terms energy: -120.802312 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -246.222945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.222945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.222945 (E_RNA) where: Base-Base interactions energy: -150.325 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.098 local terms energy: -95.800151 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -139.246227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.246227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.246227 (E_RNA) where: Base-Base interactions energy: -61.519 where: short stacking energy: -37.537 Base-Backbone interact. energy: -0.896 local terms energy: -76.830413 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -1.352 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -131.121832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.121832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.121832 (E_RNA) where: Base-Base interactions energy: -52.976 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.391 local terms energy: -77.755030 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -456.091748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091748 (E_RNA) where: Base-Base interactions energy: -306.299 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.777 local terms energy: -149.016423 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -410.333001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.333001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.333001 (E_RNA) where: Base-Base interactions energy: -275.346 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.021 local terms energy: -134.966380 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.351 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -417.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.980992 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.277 local terms energy: -134.223544 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -40.438 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: 418 Temperature: 1.050000 Total energy: -395.430793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.430793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.430793 (E_RNA) where: Base-Base interactions energy: -268.734 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.090 local terms energy: -126.606782 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -411.809717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.809717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.809717 (E_RNA) where: Base-Base interactions energy: -275.727 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.696 local terms energy: -135.386461 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -397.932072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.932072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.932072 (E_RNA) where: Base-Base interactions energy: -272.192 where: short stacking energy: -123.485 Base-Backbone interact. energy: 1.738 local terms energy: -127.477772 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -365.032896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.032896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.032896 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.075 local terms energy: -122.230731 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -35.282 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -226.110629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.110629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.110629 (E_RNA) where: Base-Base interactions energy: -121.712 where: short stacking energy: -59.348 Base-Backbone interact. energy: 3.062 local terms energy: -107.460593 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -18.406 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: 418 Temperature: 1.300000 Total energy: -138.889604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.889604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.889604 (E_RNA) where: Base-Base interactions energy: -68.570 where: short stacking energy: -41.081 Base-Backbone interact. energy: -0.257 local terms energy: -70.063294 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -132.005222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005222 (E_RNA) where: Base-Base interactions energy: -61.238 where: short stacking energy: -43.417 Base-Backbone interact. energy: 1.666 local terms energy: -72.433365 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -12.046 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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -451.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.919650 (E_RNA) where: Base-Base interactions energy: -307.162 where: short stacking energy: -133.633 Base-Backbone interact. energy: 0.892 local terms energy: -145.650030 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -42.453 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -426.463166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.463166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.463166 (E_RNA) where: Base-Base interactions energy: -289.748 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.128 local terms energy: -136.587358 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -409.661826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.661826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.661826 (E_RNA) where: Base-Base interactions energy: -275.211 where: short stacking energy: -129.573 Base-Backbone interact. energy: -0.610 local terms energy: -133.841408 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -420.592534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.592534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.592534 (E_RNA) where: Base-Base interactions energy: -284.634 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.328 local terms energy: -135.630959 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -406.641143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.641143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.641143 (E_RNA) where: Base-Base interactions energy: -279.750 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.130 local terms energy: -126.761062 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -396.934188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.934188 (E_RNA) where: Base-Base interactions energy: -273.120 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.022 local terms energy: -123.791864 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -374.548787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.548787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.548787 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.257 local terms energy: -122.739787 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -152.274319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.274319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.274319 (E_RNA) where: Base-Base interactions energy: -70.513 where: short stacking energy: -59.476 Base-Backbone interact. energy: -1.278 local terms energy: -80.483518 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -261.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.284104 (E_RNA) where: Base-Base interactions energy: -171.377 where: short stacking energy: -86.882 Base-Backbone interact. energy: 0.308 local terms energy: -90.214299 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -128.766229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.766229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.766229 (E_RNA) where: Base-Base interactions energy: -43.000 where: short stacking energy: -34.914 Base-Backbone interact. energy: 0.310 local terms energy: -86.076217 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -4.337 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -445.710752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.710752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.710752 (E_RNA) where: Base-Base interactions energy: -309.150 where: short stacking energy: -132.932 Base-Backbone interact. energy: -0.400 local terms energy: -136.160715 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -40.791 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: 420 Temperature: 0.950000 Total energy: -423.830644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.830644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.830644 (E_RNA) where: Base-Base interactions energy: -291.856 where: short stacking energy: -122.482 Base-Backbone interact. energy: 0.447 local terms energy: -132.421210 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -421.875780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875780 (E_RNA) where: Base-Base interactions energy: -288.576 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.617 local terms energy: -132.683217 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -33.846 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -402.292500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.292500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.292500 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.005 local terms energy: -129.582601 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.817 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -404.116243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.116243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.116243 (E_RNA) where: Base-Base interactions energy: -273.188 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.004 local terms energy: -130.924256 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.260 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -387.360172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.360172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.360172 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -116.221 Base-Backbone interact. energy: 1.316 local terms energy: -127.774964 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -379.565473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565473 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.688 local terms energy: -119.721843 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -156.839701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.839701 (E_RNA) where: Base-Base interactions energy: -69.216 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.330 local terms energy: -87.293399 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -4.175 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -246.297715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.297715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297715 (E_RNA) where: Base-Base interactions energy: -154.036 where: short stacking energy: -80.059 Base-Backbone interact. energy: -0.199 local terms energy: -92.062910 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -125.044005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.044005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.044005 (E_RNA) where: Base-Base interactions energy: -42.688 where: short stacking energy: -35.018 Base-Backbone interact. energy: -0.454 local terms energy: -81.902006 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -440.932922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.932922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.932922 (E_RNA) where: Base-Base interactions energy: -296.218 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.801 local terms energy: -143.914737 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -423.305831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.305831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.305831 (E_RNA) where: Base-Base interactions energy: -289.634 where: short stacking energy: -125.125 Base-Backbone interact. energy: -1.023 local terms energy: -132.648643 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.874 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -423.130367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.130367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.130367 (E_RNA) where: Base-Base interactions energy: -287.983 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.275 local terms energy: -134.871729 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.047 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -406.664214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.664214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.664214 (E_RNA) where: Base-Base interactions energy: -273.091 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.087 local terms energy: -133.486877 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -405.370840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.370840 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -123.944 Base-Backbone interact. energy: -0.021 local terms energy: -143.985924 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -398.905687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.905687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.905687 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.091 local terms energy: -126.999032 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -383.373207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.373207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.373207 (E_RNA) where: Base-Base interactions energy: -257.821 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.024 local terms energy: -125.528429 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -238.242112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.242112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.242112 (E_RNA) where: Base-Base interactions energy: -145.774 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.621 local terms energy: -91.847632 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -135.793002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.793002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.793002 (E_RNA) where: Base-Base interactions energy: -58.277 where: short stacking energy: -55.706 Base-Backbone interact. energy: 2.348 local terms energy: -79.863383 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -7.022 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -130.094765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.094765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.094765 (E_RNA) where: Base-Base interactions energy: -46.255 where: short stacking energy: -37.288 Base-Backbone interact. energy: -0.814 local terms energy: -83.026258 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -448.535467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.535467 (E_RNA) where: Base-Base interactions energy: -313.972 where: short stacking energy: -130.640 Base-Backbone interact. energy: -0.959 local terms energy: -133.604443 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -432.107740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.107740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.107740 (E_RNA) where: Base-Base interactions energy: -286.255 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.008 local terms energy: -145.844613 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -432.711575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.711575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.711575 (E_RNA) where: Base-Base interactions energy: -284.938 where: short stacking energy: -131.983 Base-Backbone interact. energy: -0.188 local terms energy: -147.585596 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -408.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.677104 (E_RNA) where: Base-Base interactions energy: -276.364 where: short stacking energy: -120.449 Base-Backbone interact. energy: -1.227 local terms energy: -131.085733 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -400.802445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.802445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.802445 (E_RNA) where: Base-Base interactions energy: -278.172 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.072 local terms energy: -122.558146 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -38.877 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: 422 Temperature: 1.150000 Total energy: -390.413696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.413696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.413696 (E_RNA) where: Base-Base interactions energy: -257.894 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.102 local terms energy: -132.418331 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -380.745235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.745235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745235 (E_RNA) where: Base-Base interactions energy: -248.935 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.033 local terms energy: -131.777087 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -269.620726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.620726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.620726 (E_RNA) where: Base-Base interactions energy: -152.461 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.308 local terms energy: -116.851789 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -23.070 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -135.493722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.493722 (E_RNA) where: Base-Base interactions energy: -65.211 where: short stacking energy: -38.048 Base-Backbone interact. energy: 0.727 local terms energy: -71.009718 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -134.168131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.168131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.168131 (E_RNA) where: Base-Base interactions energy: -43.601 where: short stacking energy: -19.619 Base-Backbone interact. energy: -0.267 local terms energy: -90.300560 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -4.065 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: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -451.009414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.009414 (E_RNA) where: Base-Base interactions energy: -308.574 where: short stacking energy: -133.300 Base-Backbone interact. energy: -0.177 local terms energy: -142.258273 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -39.819 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -437.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.315768 (E_RNA) where: Base-Base interactions energy: -296.845 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.695 local terms energy: -139.775716 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -427.654601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.654601 (E_RNA) where: Base-Base interactions energy: -291.837 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.062 local terms energy: -135.755764 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -426.784130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.784130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.784130 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -126.718 Base-Backbone interact. energy: -1.061 local terms energy: -135.326384 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -398.500395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.500395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.500395 (E_RNA) where: Base-Base interactions energy: -270.574 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.386 local terms energy: -127.540399 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -382.534979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.534979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.534979 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.065 local terms energy: -121.972049 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -382.296920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.296920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.296920 (E_RNA) where: Base-Base interactions energy: -256.959 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.169 local terms energy: -125.168729 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -273.516784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.516784 (E_RNA) where: Base-Base interactions energy: -168.763 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.073 local terms energy: -104.680596 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -14.612 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -165.384707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.384707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.384707 (E_RNA) where: Base-Base interactions energy: -73.591 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.523 local terms energy: -91.271622 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -1.800 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -122.255052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.255052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.255052 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -33.312 Base-Backbone interact. energy: -0.297 local terms energy: -85.253276 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -449.092114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.092114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.092114 (E_RNA) where: Base-Base interactions energy: -302.105 where: short stacking energy: -132.297 Base-Backbone interact. energy: -1.583 local terms energy: -145.404162 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -40.473 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -420.508023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.508023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.508023 (E_RNA) where: Base-Base interactions energy: -277.824 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.512 local terms energy: -142.172286 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -38.365 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -434.696705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.696705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.696705 (E_RNA) where: Base-Base interactions energy: -295.477 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.905 local terms energy: -138.314420 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -406.526652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.526652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.526652 (E_RNA) where: Base-Base interactions energy: -276.414 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.094 local terms energy: -130.018728 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -406.665698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665698 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.425 local terms energy: -132.627911 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -385.044564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.044564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.044564 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.042 local terms energy: -121.425743 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -33.474 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -391.290851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.290851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290851 (E_RNA) where: Base-Base interactions energy: -267.228 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.048 local terms energy: -124.015263 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -276.014923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.014923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.014923 (E_RNA) where: Base-Base interactions energy: -172.005 where: short stacking energy: -77.742 Base-Backbone interact. energy: -1.765 local terms energy: -102.244383 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -136.518334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.518334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.518334 (E_RNA) where: Base-Base interactions energy: -56.849 where: short stacking energy: -39.474 Base-Backbone interact. energy: 0.459 local terms energy: -80.128287 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -129.630944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.630944 (E_RNA) where: Base-Base interactions energy: -50.091 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.271 local terms energy: -79.269804 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -0.244 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -450.259714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.259714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.259714 (E_RNA) where: Base-Base interactions energy: -299.266 where: short stacking energy: -131.898 Base-Backbone interact. energy: -1.500 local terms energy: -149.493357 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -41.263 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -428.045568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.045568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.045568 (E_RNA) where: Base-Base interactions energy: -289.626 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.317 local terms energy: -138.102560 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -412.713062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.713062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.713062 (E_RNA) where: Base-Base interactions energy: -272.925 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.075 local terms energy: -139.713381 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.486 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -404.746171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.746171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.746171 (E_RNA) where: Base-Base interactions energy: -270.398 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.300 local terms energy: -134.047632 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -389.598712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.598712 (E_RNA) where: Base-Base interactions energy: -270.199 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.030 local terms energy: -119.368953 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -386.656178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.656178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656178 (E_RNA) where: Base-Base interactions energy: -264.904 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.142 local terms energy: -121.609442 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -359.360071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.360071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.360071 (E_RNA) where: Base-Base interactions energy: -251.695 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.214 local terms energy: -107.451480 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -29.664 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -262.460681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.460681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.460681 (E_RNA) where: Base-Base interactions energy: -164.140 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.629 local terms energy: -97.692231 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -15.873 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -126.811471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.811471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.811471 (E_RNA) where: Base-Base interactions energy: -44.336 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.248 local terms energy: -82.228033 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -128.487004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.487004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.487004 (E_RNA) where: Base-Base interactions energy: -55.102 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.132 local terms energy: -73.252845 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.629 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -446.138742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.138742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.138742 (E_RNA) where: Base-Base interactions energy: -301.438 where: short stacking energy: -144.215 Base-Backbone interact. energy: 0.273 local terms energy: -144.973528 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -40.272 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -434.295373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.295373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.295373 (E_RNA) where: Base-Base interactions energy: -296.053 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.190 local terms energy: -138.051864 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -411.757361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.757361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.757361 (E_RNA) where: Base-Base interactions energy: -268.275 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.056 local terms energy: -143.426442 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -402.944164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.944164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.944164 (E_RNA) where: Base-Base interactions energy: -267.063 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.110 local terms energy: -135.770265 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -393.834820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.834820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.834820 (E_RNA) where: Base-Base interactions energy: -275.435 where: short stacking energy: -131.146 Base-Backbone interact. energy: 1.404 local terms energy: -119.803782 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -37.856 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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -378.280343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280343 (E_RNA) where: Base-Base interactions energy: -249.768 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.016 local terms energy: -128.496272 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -31.350 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -369.595948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.595948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.595948 (E_RNA) where: Base-Base interactions energy: -253.870 where: short stacking energy: -116.131 Base-Backbone interact. energy: -0.163 local terms energy: -115.562725 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -275.509384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.509384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.509384 (E_RNA) where: Base-Base interactions energy: -166.407 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.918 local terms energy: -108.183678 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -124.953312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.953312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.953312 (E_RNA) where: Base-Base interactions energy: -53.154 where: short stacking energy: -39.367 Base-Backbone interact. energy: 3.004 local terms energy: -74.803615 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: 5.023 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -119.427728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.427728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.427728 (E_RNA) where: Base-Base interactions energy: -38.133 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.498 local terms energy: -80.796970 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: 2.970 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -436.841524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.841524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.841524 (E_RNA) where: Base-Base interactions energy: -302.228 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.542 local terms energy: -134.071420 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -437.959672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.959672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.959672 (E_RNA) where: Base-Base interactions energy: -303.012 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.661 local terms energy: -134.285931 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -39.206 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -405.639850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.639850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.639850 (E_RNA) where: Base-Base interactions energy: -269.515 where: short stacking energy: -127.487 Base-Backbone interact. energy: -0.131 local terms energy: -135.993596 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -397.655680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.655680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.655680 (E_RNA) where: Base-Base interactions energy: -263.163 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.021 local terms energy: -134.471655 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -393.667323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.667323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.667323 (E_RNA) where: Base-Base interactions energy: -267.212 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.008 local terms energy: -126.447402 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -35.167 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -384.883802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.883802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.883802 (E_RNA) where: Base-Base interactions energy: -256.830 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.527 local terms energy: -127.527320 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -21.321 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -371.889684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.889684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.889684 (E_RNA) where: Base-Base interactions energy: -246.779 where: short stacking energy: -109.842 Base-Backbone interact. energy: 2.907 local terms energy: -128.017404 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -260.753382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.753382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.753382 (E_RNA) where: Base-Base interactions energy: -146.647 where: short stacking energy: -72.851 Base-Backbone interact. energy: -0.082 local terms energy: -114.023757 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -136.099910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.099910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099910 (E_RNA) where: Base-Base interactions energy: -55.947 where: short stacking energy: -46.275 Base-Backbone interact. energy: 0.797 local terms energy: -80.949768 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -19.390 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -124.299880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.299880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.299880 (E_RNA) where: Base-Base interactions energy: -41.148 where: short stacking energy: -38.554 Base-Backbone interact. energy: -2.300 local terms energy: -80.852181 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -451.110642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.110642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110642 (E_RNA) where: Base-Base interactions energy: -309.188 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.065 local terms energy: -141.858323 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.491 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -431.775934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.775934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.775934 (E_RNA) where: Base-Base interactions energy: -295.898 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.358 local terms energy: -135.519901 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -402.705951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.705951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.705951 (E_RNA) where: Base-Base interactions energy: -279.525 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.618 local terms energy: -122.562571 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -32.909 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: 428 Temperature: 1.050000 Total energy: -409.863090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.863090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863090 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.002 local terms energy: -134.238834 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -414.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.400237 (E_RNA) where: Base-Base interactions energy: -287.140 where: short stacking energy: -134.988 Base-Backbone interact. energy: 1.537 local terms energy: -128.797195 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -390.007086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.007086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.007086 (E_RNA) where: Base-Base interactions energy: -267.642 where: short stacking energy: -109.836 Base-Backbone interact. energy: -0.532 local terms energy: -121.833003 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -375.520775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.520775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.520775 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -107.001 Base-Backbone interact. energy: 0.165 local terms energy: -120.960438 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -261.974834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.974834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.974834 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.601 local terms energy: -104.176943 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -128.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515690 (E_RNA) where: Base-Base interactions energy: -46.664 where: short stacking energy: -41.992 Base-Backbone interact. energy: 0.458 local terms energy: -82.309466 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -130.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.171578 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.264 local terms energy: -88.540269 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -436.092093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.092093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.092093 (E_RNA) where: Base-Base interactions energy: -287.549 where: short stacking energy: -126.009 Base-Backbone interact. energy: -2.539 local terms energy: -146.004168 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -435.824017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.824017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.824017 (E_RNA) where: Base-Base interactions energy: -292.061 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.329 local terms energy: -143.433698 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -396.945537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.945537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.945537 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -117.774 Base-Backbone interact. energy: -0.241 local terms energy: -129.152423 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -404.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.739602 (E_RNA) where: Base-Base interactions energy: -267.083 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.367 local terms energy: -137.289676 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -404.001090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.001090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.001090 (E_RNA) where: Base-Base interactions energy: -278.532 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.004 local terms energy: -125.465878 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -376.125429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.125429 (E_RNA) where: Base-Base interactions energy: -253.152 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.221 local terms energy: -122.752421 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -32.048 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: 429 Temperature: 1.200000 Total energy: -394.399967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399967 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -128.401 Base-Backbone interact. energy: -0.132 local terms energy: -129.626837 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -252.417524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.417524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.417524 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -58.911 Base-Backbone interact. energy: 0.671 local terms energy: -93.281232 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -127.184344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.184344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.184344 (E_RNA) where: Base-Base interactions energy: -40.662 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.143 local terms energy: -86.378683 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.096 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: 429 Temperature: 1.350000 Total energy: -131.861343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.861343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.861343 (E_RNA) where: Base-Base interactions energy: -50.406 where: short stacking energy: -46.552 Base-Backbone interact. energy: -0.213 local terms energy: -81.242144 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -457.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.668631 (E_RNA) where: Base-Base interactions energy: -307.761 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.579 local terms energy: -149.328085 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -445.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.193570 (E_RNA) where: Base-Base interactions energy: -292.996 where: short stacking energy: -130.282 Base-Backbone interact. energy: -0.576 local terms energy: -151.621799 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -423.215286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.215286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.215286 (E_RNA) where: Base-Base interactions energy: -286.148 where: short stacking energy: -133.410 Base-Backbone interact. energy: 0.803 local terms energy: -137.869445 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -403.826491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.826491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.826491 (E_RNA) where: Base-Base interactions energy: -277.728 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.723 local terms energy: -125.374871 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -31.116 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -387.020390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.020390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.020390 (E_RNA) where: Base-Base interactions energy: -260.776 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.520 local terms energy: -125.724466 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.906 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -392.072807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.072807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072807 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.598 local terms energy: -124.894037 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -15.021 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: 430 Temperature: 1.200000 Total energy: -382.003077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.003077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003077 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.194 local terms energy: -126.846208 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -31.784 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -238.422824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.422824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.422824 (E_RNA) where: Base-Base interactions energy: -135.074 where: short stacking energy: -57.838 Base-Backbone interact. energy: -2.108 local terms energy: -101.241180 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -135.640899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.640899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.640899 (E_RNA) where: Base-Base interactions energy: -54.754 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.425 local terms energy: -80.461372 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -125.975055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.975055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.975055 (E_RNA) where: Base-Base interactions energy: -43.029 where: short stacking energy: -42.276 Base-Backbone interact. energy: -0.815 local terms energy: -82.131562 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -14.439 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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -447.300343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.300343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300343 (E_RNA) where: Base-Base interactions energy: -309.893 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.004 local terms energy: -137.403802 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -39.557 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -452.871878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.871878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.871878 (E_RNA) where: Base-Base interactions energy: -300.861 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.351 local terms energy: -151.659278 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -437.202583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.202583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.202583 (E_RNA) where: Base-Base interactions energy: -292.387 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.082 local terms energy: -144.733694 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -412.785602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.785602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.785602 (E_RNA) where: Base-Base interactions energy: -270.678 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.100 local terms energy: -142.007535 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -399.224343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.224343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.224343 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.308 local terms energy: -129.022144 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -397.322017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.322017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.322017 (E_RNA) where: Base-Base interactions energy: -267.989 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.255 local terms energy: -129.078082 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -35.436 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -374.653410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.653410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.653410 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -121.852 Base-Backbone interact. energy: 0.112 local terms energy: -117.621556 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -229.477485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.477485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.477485 (E_RNA) where: Base-Base interactions energy: -129.725 where: short stacking energy: -64.948 Base-Backbone interact. energy: -0.586 local terms energy: -99.165703 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -132.606305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.606305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.606305 (E_RNA) where: Base-Base interactions energy: -52.723 where: short stacking energy: -40.133 Base-Backbone interact. energy: 2.383 local terms energy: -82.266212 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -123.586920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.586920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.586920 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.258 local terms energy: -91.536855 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -452.843651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.843651 (E_RNA) where: Base-Base interactions energy: -307.366 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.006 local terms energy: -145.471184 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -439.422112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422112 (E_RNA) where: Base-Base interactions energy: -291.289 where: short stacking energy: -124.392 Base-Backbone interact. energy: -2.275 local terms energy: -145.857818 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.295 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -436.727077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.727077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.727077 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.281 local terms energy: -128.151817 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.280 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -406.436147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.436147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.436147 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -131.597 Base-Backbone interact. energy: -0.002 local terms energy: -137.389536 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -402.555874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.555874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.555874 (E_RNA) where: Base-Base interactions energy: -272.782 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.361 local terms energy: -129.413385 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -36.084 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: 432 Temperature: 1.150000 Total energy: -396.567843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.567843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.567843 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.993 local terms energy: -127.709907 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -31.614 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -364.858071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.858071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.858071 (E_RNA) where: Base-Base interactions energy: -253.425 where: short stacking energy: -111.963 Base-Backbone interact. energy: 0.011 local terms energy: -111.444003 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -267.358187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.358187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.358187 (E_RNA) where: Base-Base interactions energy: -162.817 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.021 local terms energy: -104.520062 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -124.042761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.042761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.042761 (E_RNA) where: Base-Base interactions energy: -45.228 where: short stacking energy: -44.599 Base-Backbone interact. energy: -0.699 local terms energy: -78.115739 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -4.594 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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -122.935798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.935798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.935798 (E_RNA) where: Base-Base interactions energy: -56.791 where: short stacking energy: -47.675 Base-Backbone interact. energy: -1.040 local terms energy: -65.104687 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -442.810032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.810032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.810032 (E_RNA) where: Base-Base interactions energy: -303.554 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.208 local terms energy: -139.047631 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -454.847117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.847117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.847117 (E_RNA) where: Base-Base interactions energy: -318.552 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.069 local terms energy: -136.226439 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -432.085149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.085149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.085149 (E_RNA) where: Base-Base interactions energy: -296.898 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.470 local terms energy: -134.717015 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -36.474 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -397.979164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.979164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.979164 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.246 local terms energy: -124.956985 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -413.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.231699 (E_RNA) where: Base-Base interactions energy: -288.173 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.094 local terms energy: -124.964250 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -381.866421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.866421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.866421 (E_RNA) where: Base-Base interactions energy: -262.748 where: short stacking energy: -113.404 Base-Backbone interact. energy: 0.247 local terms energy: -119.365321 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -31.235 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -370.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757798 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.054 local terms energy: -127.014912 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -254.293311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.293311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.293311 (E_RNA) where: Base-Base interactions energy: -162.126 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.487 local terms energy: -91.680582 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -129.438898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.438898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.438898 (E_RNA) where: Base-Base interactions energy: -41.793 where: short stacking energy: -41.793 Base-Backbone interact. energy: -0.192 local terms energy: -87.453833 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -7.745 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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -128.305081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.305081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.305081 (E_RNA) where: Base-Base interactions energy: -47.088 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.197 local terms energy: -81.020717 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -459.830911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830911 (E_RNA) where: Base-Base interactions energy: -324.159 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.261 local terms energy: -135.411231 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -40.334 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -445.169325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169325 (E_RNA) where: Base-Base interactions energy: -300.504 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.876 local terms energy: -143.789346 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -434.208890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.208890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.208890 (E_RNA) where: Base-Base interactions energy: -305.935 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.563 local terms energy: -127.710724 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -38.514 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -401.293362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.293362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.293362 (E_RNA) where: Base-Base interactions energy: -275.995 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.073 local terms energy: -125.224905 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -34.553 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -397.252529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.252529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.252529 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -114.427 Base-Backbone interact. energy: -0.339 local terms energy: -131.510413 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -34.255 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -425.804195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.804195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.804195 (E_RNA) where: Base-Base interactions energy: -294.002 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.122 local terms energy: -131.680354 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -384.811291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.811291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.811291 (E_RNA) where: Base-Base interactions energy: -258.976 where: short stacking energy: -119.343 Base-Backbone interact. energy: -0.035 local terms energy: -125.800295 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -267.704521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.704521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.704521 (E_RNA) where: Base-Base interactions energy: -167.990 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.126 local terms energy: -99.588950 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -142.321360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.321360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.321360 (E_RNA) where: Base-Base interactions energy: -71.152 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.676 local terms energy: -70.492711 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -1.699 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -119.148193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.148193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.148193 (E_RNA) where: Base-Base interactions energy: -55.970 where: short stacking energy: -42.222 Base-Backbone interact. energy: -0.587 local terms energy: -62.590885 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: 1.939 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -463.284217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.284217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.284217 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.218 local terms energy: -141.038851 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -34.254 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: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -433.759508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.759508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.759508 (E_RNA) where: Base-Base interactions energy: -291.117 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.097 local terms energy: -142.546108 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.221 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: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -429.909178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.909178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.909178 (E_RNA) where: Base-Base interactions energy: -286.336 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.141 local terms energy: -143.432617 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -404.596651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.596651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.596651 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.150 local terms energy: -129.389298 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -374.716965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.716965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716965 (E_RNA) where: Base-Base interactions energy: -251.402 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.461 local terms energy: -122.853703 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -26.841 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -407.677412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.677412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.677412 (E_RNA) where: Base-Base interactions energy: -283.567 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.188 local terms energy: -123.922412 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -367.698300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.698300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.698300 (E_RNA) where: Base-Base interactions energy: -247.416 where: short stacking energy: -118.431 Base-Backbone interact. energy: 1.101 local terms energy: -121.383595 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.908 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -267.589279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.589279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.589279 (E_RNA) where: Base-Base interactions energy: -162.227 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.510 local terms energy: -104.852286 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -132.619096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.619096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.619096 (E_RNA) where: Base-Base interactions energy: -65.411 where: short stacking energy: -36.196 Base-Backbone interact. energy: 0.320 local terms energy: -67.528171 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -1.893 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -125.822732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.822732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.822732 (E_RNA) where: Base-Base interactions energy: -46.880 where: short stacking energy: -39.659 Base-Backbone interact. energy: -0.873 local terms energy: -78.068760 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -467.031807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.031807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.031807 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.173 local terms energy: -140.514135 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.084 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -436.732666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.732666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.732666 (E_RNA) where: Base-Base interactions energy: -302.004 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.001 local terms energy: -134.726987 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -435.485991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.485991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.485991 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.593 local terms energy: -146.987737 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -411.493559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.493559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.493559 (E_RNA) where: Base-Base interactions energy: -286.878 where: short stacking energy: -122.109 Base-Backbone interact. energy: 0.026 local terms energy: -124.641556 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -416.159795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.159795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.159795 (E_RNA) where: Base-Base interactions energy: -286.953 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.660 local terms energy: -128.546410 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -381.852659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.852659 (E_RNA) where: Base-Base interactions energy: -253.506 where: short stacking energy: -120.441 Base-Backbone interact. energy: 1.139 local terms energy: -129.485797 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -367.974072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.974072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.974072 (E_RNA) where: Base-Base interactions energy: -246.194 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.141 local terms energy: -121.638898 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -31.181 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -264.581057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.581057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.581057 (E_RNA) where: Base-Base interactions energy: -161.567 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.797 local terms energy: -102.216552 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -127.257821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.257821 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.021 local terms energy: -90.531798 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -135.078830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.078830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.078830 (E_RNA) where: Base-Base interactions energy: -54.425 where: short stacking energy: -39.044 Base-Backbone interact. energy: -0.269 local terms energy: -80.385003 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: 0.807 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -448.935653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.935653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935653 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.800 local terms energy: -126.671995 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -39.341 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -437.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.290220 (E_RNA) where: Base-Base interactions energy: -295.891 where: short stacking energy: -122.203 Base-Backbone interact. energy: 0.378 local terms energy: -141.777387 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -39.782 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -434.639965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.639965 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.028 local terms energy: -138.974830 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -44.028 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -418.952251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.952251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.952251 (E_RNA) where: Base-Base interactions energy: -294.487 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.632 local terms energy: -123.833742 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -25.401 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -408.533280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.533280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.533280 (E_RNA) where: Base-Base interactions energy: -279.780 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.440 local terms energy: -128.313162 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -34.408 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -376.345710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.345710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.345710 (E_RNA) where: Base-Base interactions energy: -252.978 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.233 local terms energy: -123.135505 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -369.903330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.903330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.903330 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.408 local terms energy: -119.688107 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -274.090926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.090926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.090926 (E_RNA) where: Base-Base interactions energy: -162.485 where: short stacking energy: -79.986 Base-Backbone interact. energy: -0.386 local terms energy: -111.220631 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -153.837652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.837652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.837652 (E_RNA) where: Base-Base interactions energy: -69.353 where: short stacking energy: -45.193 Base-Backbone interact. energy: 1.149 local terms energy: -85.633290 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -11.520 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -126.014020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.014020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.014020 (E_RNA) where: Base-Base interactions energy: -53.942 where: short stacking energy: -26.651 Base-Backbone interact. energy: 1.496 local terms energy: -73.568700 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -442.920840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.920840 (E_RNA) where: Base-Base interactions energy: -295.785 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.097 local terms energy: -147.039487 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.330 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: 438 Temperature: 0.950000 Total energy: -452.847158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.847158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.847158 (E_RNA) where: Base-Base interactions energy: -312.088 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.115 local terms energy: -140.643293 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -435.016322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.016322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.016322 (E_RNA) where: Base-Base interactions energy: -295.922 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.072 local terms energy: -139.023075 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -39.263 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -414.507525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.507525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.507525 (E_RNA) where: Base-Base interactions energy: -281.367 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.749 local terms energy: -132.391765 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.465 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -400.248571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.248571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.248571 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -124.486 Base-Backbone interact. energy: -1.441 local terms energy: -135.701109 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -377.730068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.730068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.730068 (E_RNA) where: Base-Base interactions energy: -253.304 where: short stacking energy: -117.980 Base-Backbone interact. energy: -0.002 local terms energy: -124.424548 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -376.430898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.430898 (E_RNA) where: Base-Base interactions energy: -250.697 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.314 local terms energy: -125.419894 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -263.796089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.796089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.796089 (E_RNA) where: Base-Base interactions energy: -164.932 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.063 local terms energy: -98.800910 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -135.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.022766 (E_RNA) where: Base-Base interactions energy: -59.254 where: short stacking energy: -39.723 Base-Backbone interact. energy: -1.167 local terms energy: -74.601207 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.695453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.695453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.695453 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -35.575 Base-Backbone interact. energy: -0.285 local terms energy: -69.673056 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -451.763548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.763548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.763548 (E_RNA) where: Base-Base interactions energy: -311.366 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.030 local terms energy: -140.367413 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -443.266309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.266309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.266309 (E_RNA) where: Base-Base interactions energy: -300.923 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.095 local terms energy: -142.248178 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -440.740447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.740447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.740447 (E_RNA) where: Base-Base interactions energy: -308.641 where: short stacking energy: -128.704 Base-Backbone interact. energy: -0.108 local terms energy: -131.991104 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -34.045 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -420.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.244871 (E_RNA) where: Base-Base interactions energy: -281.535 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.304 local terms energy: -138.405179 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -38.574 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -390.022056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.022056 (E_RNA) where: Base-Base interactions energy: -268.525 where: short stacking energy: -119.724 Base-Backbone interact. energy: -0.160 local terms energy: -121.337344 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -390.097737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.097737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.097737 (E_RNA) where: Base-Base interactions energy: -271.891 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.109 local terms energy: -118.097326 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -374.671675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.671675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.671675 (E_RNA) where: Base-Base interactions energy: -247.479 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.774 local terms energy: -126.418572 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -273.824577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.824577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.824577 (E_RNA) where: Base-Base interactions energy: -174.210 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.093 local terms energy: -99.520705 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -135.671049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.671049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.671049 (E_RNA) where: Base-Base interactions energy: -57.207 where: short stacking energy: -33.656 Base-Backbone interact. energy: 0.567 local terms energy: -79.030537 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: 6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -120.588969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.588969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.588969 (E_RNA) where: Base-Base interactions energy: -52.616 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.667 local terms energy: -67.305359 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: 5.185 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: 440 Temperature: 0.900000 Total energy: -434.365723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.365723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.365723 (E_RNA) where: Base-Base interactions energy: -296.998 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.118 local terms energy: -137.249550 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -446.783069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.783069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.783069 (E_RNA) where: Base-Base interactions energy: -305.872 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.363 local terms energy: -140.547637 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -438.351910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.351910 (E_RNA) where: Base-Base interactions energy: -293.314 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.557 local terms energy: -144.480109 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -40.529 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: 440 Temperature: 1.050000 Total energy: -431.982421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.982421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.982421 (E_RNA) where: Base-Base interactions energy: -301.373 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.166 local terms energy: -130.443195 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -394.575386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.575386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.575386 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.595 local terms energy: -129.285952 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -384.733531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.733531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733531 (E_RNA) where: Base-Base interactions energy: -250.433 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.126 local terms energy: -134.174272 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -373.455354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.455354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.455354 (E_RNA) where: Base-Base interactions energy: -258.462 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.411 local terms energy: -114.582195 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -233.113259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.113259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.113259 (E_RNA) where: Base-Base interactions energy: -139.139 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.728 local terms energy: -93.246151 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -136.454405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.454405 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -37.240 Base-Backbone interact. energy: -0.358 local terms energy: -95.100815 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -4.464 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: 440 Temperature: 1.350000 Total energy: -130.037538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.037538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.037538 (E_RNA) where: Base-Base interactions energy: -50.162 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.818 local terms energy: -79.057954 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -440.757075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.757075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757075 (E_RNA) where: Base-Base interactions energy: -298.481 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.434 local terms energy: -141.842097 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -42.834 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: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -439.881976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.881976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.881976 (E_RNA) where: Base-Base interactions energy: -297.455 where: short stacking energy: -130.526 Base-Backbone interact. energy: -0.282 local terms energy: -142.144769 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -424.849909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.849909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.849909 (E_RNA) where: Base-Base interactions energy: -296.243 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.102 local terms energy: -128.505120 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -36.400 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -442.059095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.059095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.059095 (E_RNA) where: Base-Base interactions energy: -310.677 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.076 local terms energy: -131.305604 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -402.542941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.542941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.542941 (E_RNA) where: Base-Base interactions energy: -262.161 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.322 local terms energy: -140.059854 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -36.328 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: 441 Temperature: 1.150000 Total energy: -373.289870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.289870 (E_RNA) where: Base-Base interactions energy: -249.020 where: short stacking energy: -118.400 Base-Backbone interact. energy: 0.429 local terms energy: -124.698418 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -34.846 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -363.078722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.078722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.078722 (E_RNA) where: Base-Base interactions energy: -245.260 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.054 local terms energy: -117.765066 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -29.662 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -220.594814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.594814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.594814 (E_RNA) where: Base-Base interactions energy: -132.870 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.223 local terms energy: -87.501111 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -130.631677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.631677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.631677 (E_RNA) where: Base-Base interactions energy: -51.310 where: short stacking energy: -30.082 Base-Backbone interact. energy: -0.437 local terms energy: -78.884243 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: 3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -125.857865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.857865 (E_RNA) where: Base-Base interactions energy: -40.953 where: short stacking energy: -40.953 Base-Backbone interact. energy: -0.218 local terms energy: -84.686676 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -456.090056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.090056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.090056 (E_RNA) where: Base-Base interactions energy: -307.861 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.278 local terms energy: -147.950517 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -41.564 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -430.222291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.222291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.222291 (E_RNA) where: Base-Base interactions energy: -293.526 where: short stacking energy: -133.458 Base-Backbone interact. energy: -0.045 local terms energy: -136.651600 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -443.182678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.182678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.182678 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -132.119 Base-Backbone interact. energy: 0.128 local terms energy: -134.158377 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -33.520 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -405.719134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.719134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.719134 (E_RNA) where: Base-Base interactions energy: -279.234 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.540 local terms energy: -125.945894 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -38.002 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: 442 Temperature: 1.100000 Total energy: -398.545114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.545114 (E_RNA) where: Base-Base interactions energy: -270.527 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.645 local terms energy: -127.372728 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -35.784 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: 442 Temperature: 1.150000 Total energy: -394.287192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.287192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.287192 (E_RNA) where: Base-Base interactions energy: -271.738 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.164 local terms energy: -122.384775 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -380.376794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.376794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.376794 (E_RNA) where: Base-Base interactions energy: -260.246 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.097 local terms energy: -120.034205 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -15.128 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -248.604086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.604086 (E_RNA) where: Base-Base interactions energy: -156.401 where: short stacking energy: -84.362 Base-Backbone interact. energy: -0.565 local terms energy: -91.637557 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -140.475621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.475621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.475621 (E_RNA) where: Base-Base interactions energy: -42.441 where: short stacking energy: -31.225 Base-Backbone interact. energy: -0.331 local terms energy: -97.703369 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -2.548 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -143.081155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.081155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.081155 (E_RNA) where: Base-Base interactions energy: -58.962 where: short stacking energy: -43.405 Base-Backbone interact. energy: 0.375 local terms energy: -84.493626 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.914 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -454.885835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.885835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.885835 (E_RNA) where: Base-Base interactions energy: -312.269 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.098 local terms energy: -142.518497 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -436.455434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.455434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.455434 (E_RNA) where: Base-Base interactions energy: -300.627 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.121 local terms energy: -135.707560 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.511 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -408.466873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.466873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.466873 (E_RNA) where: Base-Base interactions energy: -280.234 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.323 local terms energy: -127.909313 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.382 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -414.240884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.240884 (E_RNA) where: Base-Base interactions energy: -274.579 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.127 local terms energy: -139.535386 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -426.203530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.203530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.203530 (E_RNA) where: Base-Base interactions energy: -295.417 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.257 local terms energy: -130.529511 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -370.832397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.832397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.832397 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.286 local terms energy: -121.670715 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -32.604 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -383.080262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.080262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.080262 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.041 local terms energy: -136.671762 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -41.894 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -272.657805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.657805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.657805 (E_RNA) where: Base-Base interactions energy: -161.386 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.394 local terms energy: -110.877707 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -131.750637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.750637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.750637 (E_RNA) where: Base-Base interactions energy: -53.420 where: short stacking energy: -53.420 Base-Backbone interact. energy: 0.881 local terms energy: -79.211372 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -122.825987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.825987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.825987 (E_RNA) where: Base-Base interactions energy: -49.622 where: short stacking energy: -43.201 Base-Backbone interact. energy: -1.030 local terms energy: -72.174022 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -454.836228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.836228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.836228 (E_RNA) where: Base-Base interactions energy: -311.017 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.465 local terms energy: -143.353966 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -451.140396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.140396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.140396 (E_RNA) where: Base-Base interactions energy: -303.245 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.297 local terms energy: -147.598716 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.183 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -429.542696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.542696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.542696 (E_RNA) where: Base-Base interactions energy: -286.353 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.553 local terms energy: -142.636480 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -40.440 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -416.354126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.354126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.354126 (E_RNA) where: Base-Base interactions energy: -286.944 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.026 local terms energy: -129.383302 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -441.389565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.389565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389565 (E_RNA) where: Base-Base interactions energy: -291.569 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.580 local terms energy: -149.241127 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -385.621710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.621710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.621710 (E_RNA) where: Base-Base interactions energy: -271.645 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.010 local terms energy: -113.966896 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -30.530 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -375.235916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.235916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235916 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -109.743 Base-Backbone interact. energy: 0.012 local terms energy: -127.060306 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -268.756440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.756440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.756440 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -86.893 Base-Backbone interact. energy: -0.145 local terms energy: -104.329307 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -147.104960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.104960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.104960 (E_RNA) where: Base-Base interactions energy: -61.762 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.102 local terms energy: -85.240733 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -140.808934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.808934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.808934 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.448 local terms energy: -74.517944 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -451.133665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.133665 (E_RNA) where: Base-Base interactions energy: -308.460 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.197 local terms energy: -142.475870 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -42.132 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -434.936014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.936014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.936014 (E_RNA) where: Base-Base interactions energy: -298.328 where: short stacking energy: -120.729 Base-Backbone interact. energy: 0.442 local terms energy: -137.049926 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -411.855817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.855817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.855817 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.109 local terms energy: -131.253101 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -435.341676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.341676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341676 (E_RNA) where: Base-Base interactions energy: -304.727 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.549 local terms energy: -130.065626 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -35.964 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -415.343309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.343309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.343309 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -128.038 Base-Backbone interact. energy: -0.020 local terms energy: -134.291434 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -36.689 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -394.814127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.814127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814127 (E_RNA) where: Base-Base interactions energy: -271.407 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.163 local terms energy: -123.244632 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -368.425573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.425573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.425573 (E_RNA) where: Base-Base interactions energy: -249.086 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.735 local terms energy: -118.603822 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -31.680 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -258.427220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.427220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.427220 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -72.702 Base-Backbone interact. energy: -0.126 local terms energy: -109.449379 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -122.585785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.585785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.585785 (E_RNA) where: Base-Base interactions energy: -42.452 where: short stacking energy: -36.083 Base-Backbone interact. energy: -0.725 local terms energy: -79.408356 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -17.153 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -121.792164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.792164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.792164 (E_RNA) where: Base-Base interactions energy: -37.060 where: short stacking energy: -32.519 Base-Backbone interact. energy: 0.511 local terms energy: -85.243956 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -458.323166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.323166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.323166 (E_RNA) where: Base-Base interactions energy: -311.113 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.418 local terms energy: -146.792792 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -447.602258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.602258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.602258 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.050 local terms energy: -140.607448 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -36.460 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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -414.422518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.422518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.422518 (E_RNA) where: Base-Base interactions energy: -281.783 where: short stacking energy: -131.060 Base-Backbone interact. energy: -0.406 local terms energy: -132.233599 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -401.569694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.569694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.569694 (E_RNA) where: Base-Base interactions energy: -269.569 where: short stacking energy: -122.615 Base-Backbone interact. energy: 1.111 local terms energy: -133.112394 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -406.426281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.426281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.426281 (E_RNA) where: Base-Base interactions energy: -285.102 where: short stacking energy: -124.733 Base-Backbone interact. energy: 0.221 local terms energy: -121.544865 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -387.504863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.504863 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.244 local terms energy: -127.927952 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -381.387350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387350 (E_RNA) where: Base-Base interactions energy: -246.302 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.059 local terms energy: -135.026403 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -35.036 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: 446 Temperature: 1.250000 Total energy: -263.544206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.544206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.544206 (E_RNA) where: Base-Base interactions energy: -158.237 where: short stacking energy: -75.067 Base-Backbone interact. energy: -0.117 local terms energy: -105.190445 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -145.863895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.863895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.863895 (E_RNA) where: Base-Base interactions energy: -80.852 where: short stacking energy: -39.735 Base-Backbone interact. energy: -2.009 local terms energy: -63.003049 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -4.270 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -128.911702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.911702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.911702 (E_RNA) where: Base-Base interactions energy: -58.178 where: short stacking energy: -46.393 Base-Backbone interact. energy: -0.911 local terms energy: -69.822430 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -470.616085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.616085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.616085 (E_RNA) where: Base-Base interactions energy: -323.906 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.281 local terms energy: -146.429292 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -444.369943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.369943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.369943 (E_RNA) where: Base-Base interactions energy: -306.495 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.210 local terms energy: -137.664131 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -38.601 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -417.413301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.413301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.413301 (E_RNA) where: Base-Base interactions energy: -278.120 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.002 local terms energy: -139.290472 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -39.301 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -399.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.879065 (E_RNA) where: Base-Base interactions energy: -260.993 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.091 local terms energy: -138.794609 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -411.545816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.545816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.545816 (E_RNA) where: Base-Base interactions energy: -283.995 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.291 local terms energy: -127.259629 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -396.959628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.959628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959628 (E_RNA) where: Base-Base interactions energy: -260.506 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.352 local terms energy: -136.101672 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -41.771 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: 447 Temperature: 1.200000 Total energy: -373.835129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.835129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835129 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -105.790 Base-Backbone interact. energy: 0.204 local terms energy: -129.458042 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.594 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -254.702235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.702235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.702235 (E_RNA) where: Base-Base interactions energy: -149.338 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.933 local terms energy: -104.430867 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -144.548993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.548993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.548993 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -40.289 Base-Backbone interact. energy: 0.936 local terms energy: -77.680837 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 0.755 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -121.086926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.086926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.086926 (E_RNA) where: Base-Base interactions energy: -46.975 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.352 local terms energy: -73.759716 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: 3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -450.622078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.622078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.622078 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.187 local terms energy: -143.414990 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -430.020706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.020706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.020706 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.244 local terms energy: -131.403753 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -427.273817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.273817 (E_RNA) where: Base-Base interactions energy: -291.030 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.105 local terms energy: -136.138214 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -411.355875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.355875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.355875 (E_RNA) where: Base-Base interactions energy: -277.019 where: short stacking energy: -131.334 Base-Backbone interact. energy: 2.307 local terms energy: -136.644526 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -42.770 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -426.746704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.746704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.746704 (E_RNA) where: Base-Base interactions energy: -286.895 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.121 local terms energy: -139.729968 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -39.607 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -390.829530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.829530 (E_RNA) where: Base-Base interactions energy: -258.729 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.114 local terms energy: -131.986471 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -372.982422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.982422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.982422 (E_RNA) where: Base-Base interactions energy: -245.786 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.542 local terms energy: -126.654932 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -29.186 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -281.101619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.101619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.101619 (E_RNA) where: Base-Base interactions energy: -167.866 where: short stacking energy: -85.034 Base-Backbone interact. energy: -0.150 local terms energy: -113.085934 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -142.002118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.002118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.002118 (E_RNA) where: Base-Base interactions energy: -50.526 where: short stacking energy: -50.526 Base-Backbone interact. energy: 0.593 local terms energy: -92.068634 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -128.018489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.018489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.018489 (E_RNA) where: Base-Base interactions energy: -45.454 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.128 local terms energy: -82.436405 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -449.357813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.357813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.357813 (E_RNA) where: Base-Base interactions energy: -300.753 where: short stacking energy: -132.587 Base-Backbone interact. energy: -1.919 local terms energy: -146.685425 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.736 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -421.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.129512 (E_RNA) where: Base-Base interactions energy: -286.329 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.018 local terms energy: -134.782490 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -432.865617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.865617 (E_RNA) where: Base-Base interactions energy: -290.965 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.281 local terms energy: -141.619569 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.514 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -422.588162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.588162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.588162 (E_RNA) where: Base-Base interactions energy: -288.408 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.089 local terms energy: -134.092068 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -412.957748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.957748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.957748 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.019 local terms energy: -128.111311 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -37.941 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -382.665193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.665193 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.012 local terms energy: -114.781595 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -28.255 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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -373.268535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.268535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268535 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -103.571 Base-Backbone interact. energy: -0.089 local terms energy: -122.105325 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -273.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.949345 (E_RNA) where: Base-Base interactions energy: -175.124 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.073 local terms energy: -98.752218 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -140.117938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.117938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.117938 (E_RNA) where: Base-Base interactions energy: -66.291 where: short stacking energy: -43.902 Base-Backbone interact. energy: 1.059 local terms energy: -74.885736 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -17.433 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -126.682881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.682881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.682881 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -32.697 Base-Backbone interact. energy: 0.493 local terms energy: -85.883839 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: 6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -448.051053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.051053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.051053 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.503 local terms energy: -138.680606 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -433.636607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636607 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -145.782 Base-Backbone interact. energy: 0.372 local terms energy: -141.557089 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -40.473 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -436.815993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.815993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.815993 (E_RNA) where: Base-Base interactions energy: -293.520 where: short stacking energy: -131.513 Base-Backbone interact. energy: -1.769 local terms energy: -141.526394 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -415.143570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.143570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.143570 (E_RNA) where: Base-Base interactions energy: -281.696 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.280 local terms energy: -133.167728 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -38.043 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -381.057318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057318 (E_RNA) where: Base-Base interactions energy: -263.198 where: short stacking energy: -118.968 Base-Backbone interact. energy: -0.775 local terms energy: -117.084101 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -376.761947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.761947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.761947 (E_RNA) where: Base-Base interactions energy: -253.325 where: short stacking energy: -110.883 Base-Backbone interact. energy: -1.302 local terms energy: -122.134636 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -371.492385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.492385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.492385 (E_RNA) where: Base-Base interactions energy: -257.677 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.045 local terms energy: -113.769883 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -35.893 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -254.137977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.137977 (E_RNA) where: Base-Base interactions energy: -161.833 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.294 local terms energy: -92.010862 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -164.024905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.024905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.024905 (E_RNA) where: Base-Base interactions energy: -89.891 where: short stacking energy: -78.448 Base-Backbone interact. energy: 2.217 local terms energy: -76.351266 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -118.286879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.286879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.286879 (E_RNA) where: Base-Base interactions energy: -48.743 where: short stacking energy: -42.266 Base-Backbone interact. energy: 1.472 local terms energy: -71.015372 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -448.443799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.443799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.443799 (E_RNA) where: Base-Base interactions energy: -304.652 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.833 local terms energy: -142.958520 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.332 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -436.205190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.205190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.205190 (E_RNA) where: Base-Base interactions energy: -290.732 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.072 local terms energy: -145.401239 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -406.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.970847 (E_RNA) where: Base-Base interactions energy: -270.631 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.100 local terms energy: -136.240534 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -31.582 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -416.962878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.962878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.962878 (E_RNA) where: Base-Base interactions energy: -277.350 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.175 local terms energy: -139.438168 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -401.566859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.566859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.566859 (E_RNA) where: Base-Base interactions energy: -275.847 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.070 local terms energy: -125.650371 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -33.270 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -381.947819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.947819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.947819 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.685 local terms energy: -129.947968 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -31.095 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: 451 Temperature: 1.200000 Total energy: -377.248118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.248118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.248118 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -102.041 Base-Backbone interact. energy: -0.113 local terms energy: -125.059393 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -30.946 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -233.243606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.243606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.243606 (E_RNA) where: Base-Base interactions energy: -131.736 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.469 local terms energy: -101.038223 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -133.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.505224 (E_RNA) where: Base-Base interactions energy: -44.445 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.905 local terms energy: -88.155238 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -125.407645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.407645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.407645 (E_RNA) where: Base-Base interactions energy: -44.400 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.678 local terms energy: -80.329970 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -459.762113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762113 (E_RNA) where: Base-Base interactions energy: -315.917 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.384 local terms energy: -143.461007 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -434.254952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.254952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.254952 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -127.240 Base-Backbone interact. energy: 0.210 local terms energy: -135.052636 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.171 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -417.911655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.911655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.911655 (E_RNA) where: Base-Base interactions energy: -281.765 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.060 local terms energy: -136.086103 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -398.337602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.337602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.337602 (E_RNA) where: Base-Base interactions energy: -278.942 where: short stacking energy: -122.774 Base-Backbone interact. energy: 0.253 local terms energy: -119.649444 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -391.233405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.233405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.233405 (E_RNA) where: Base-Base interactions energy: -261.510 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.310 local terms energy: -129.413691 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -34.119 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -385.169207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.169207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.169207 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -115.171 Base-Backbone interact. energy: -0.998 local terms energy: -126.223896 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -371.146182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.146182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.146182 (E_RNA) where: Base-Base interactions energy: -253.557 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.375 local terms energy: -117.214020 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -32.163 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -248.257258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.257258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.257258 (E_RNA) where: Base-Base interactions energy: -144.197 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.593 local terms energy: -103.467704 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -23.783 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -130.384538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384538 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.492 local terms energy: -86.162894 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: 4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -120.539650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.539650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.539650 (E_RNA) where: Base-Base interactions energy: -35.553 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.358 local terms energy: -84.628532 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -452.956889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.956889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.956889 (E_RNA) where: Base-Base interactions energy: -314.071 where: short stacking energy: -137.707 Base-Backbone interact. energy: -1.178 local terms energy: -137.708153 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -443.077347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.077347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.077347 (E_RNA) where: Base-Base interactions energy: -299.611 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.640 local terms energy: -142.826815 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -408.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.206586 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.010 local terms energy: -140.873156 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -392.027113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.027113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027113 (E_RNA) where: Base-Base interactions energy: -264.911 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.058 local terms energy: -127.058353 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -389.085577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085577 (E_RNA) where: Base-Base interactions energy: -258.510 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.384 local terms energy: -130.191498 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -389.125821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.125821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125821 (E_RNA) where: Base-Base interactions energy: -250.291 where: short stacking energy: -120.601 Base-Backbone interact. energy: -0.803 local terms energy: -138.031982 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -387.812556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.812556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.812556 (E_RNA) where: Base-Base interactions energy: -263.237 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.050 local terms energy: -124.525249 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -258.122494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.122494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.122494 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -79.680 Base-Backbone interact. energy: 0.500 local terms energy: -104.893730 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -158.954786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.954786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.954786 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.276 local terms energy: -84.206355 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -3.234 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: 453 Temperature: 1.350000 Total energy: -127.820042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.820042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.820042 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -44.821 Base-Backbone interact. energy: -0.527 local terms energy: -71.395854 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -12.918 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -446.768676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.768676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.768676 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.677 local terms energy: -133.097333 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -445.258137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.258137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.258137 (E_RNA) where: Base-Base interactions energy: -305.165 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.124 local terms energy: -139.968611 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -44.384 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -405.579325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.579325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.579325 (E_RNA) where: Base-Base interactions energy: -276.618 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.576 local terms energy: -128.385282 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -40.260 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: 454 Temperature: 1.050000 Total energy: -419.872335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.872335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.872335 (E_RNA) where: Base-Base interactions energy: -279.136 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.200 local terms energy: -140.536882 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -38.209 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -403.876714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.876714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.876714 (E_RNA) where: Base-Base interactions energy: -280.593 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.020 local terms energy: -123.263025 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -35.857 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -383.621635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.621635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.621635 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -118.516 Base-Backbone interact. energy: 1.648 local terms energy: -124.517573 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -30.701 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -279.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512835 (E_RNA) where: Base-Base interactions energy: -166.414 where: short stacking energy: -80.848 Base-Backbone interact. energy: 0.775 local terms energy: -113.873919 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -358.362531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.362531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.362531 (E_RNA) where: Base-Base interactions energy: -248.214 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.164 local terms energy: -109.985214 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -140.726401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.726401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.726401 (E_RNA) where: Base-Base interactions energy: -59.315 where: short stacking energy: -38.919 Base-Backbone interact. energy: 0.106 local terms energy: -81.517397 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -125.964835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.964835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.964835 (E_RNA) where: Base-Base interactions energy: -41.261 where: short stacking energy: -32.954 Base-Backbone interact. energy: -0.348 local terms energy: -84.355729 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -458.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.190510 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -134.392 Base-Backbone interact. energy: -1.240 local terms energy: -142.057132 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -414.132104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.132104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.132104 (E_RNA) where: Base-Base interactions energy: -285.453 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.002 local terms energy: -128.677050 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -433.693002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.693002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.693002 (E_RNA) where: Base-Base interactions energy: -292.177 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.893 local terms energy: -140.623121 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -37.653 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: 455 Temperature: 1.050000 Total energy: -408.411170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.411170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.411170 (E_RNA) where: Base-Base interactions energy: -274.551 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.590 local terms energy: -133.270674 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -28.975 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -395.930743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.930743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.930743 (E_RNA) where: Base-Base interactions energy: -266.629 where: short stacking energy: -121.729 Base-Backbone interact. energy: 0.177 local terms energy: -129.478390 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.892 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -384.624105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.624105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.624105 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.805 local terms energy: -127.480017 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -285.814972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.814972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.814972 (E_RNA) where: Base-Base interactions energy: -180.413 where: short stacking energy: -87.065 Base-Backbone interact. energy: -1.405 local terms energy: -103.997568 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -370.294926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.294926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.294926 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.003 local terms energy: -117.481605 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -142.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.482577 (E_RNA) where: Base-Base interactions energy: -67.154 where: short stacking energy: -44.498 Base-Backbone interact. energy: 0.713 local terms energy: -76.042168 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -138.761560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.761560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.761560 (E_RNA) where: Base-Base interactions energy: -60.132 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.511 local terms energy: -78.117913 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -461.668378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.668378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.668378 (E_RNA) where: Base-Base interactions energy: -299.059 where: short stacking energy: -139.183 Base-Backbone interact. energy: -3.835 local terms energy: -158.774657 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -425.304178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.304178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.304178 (E_RNA) where: Base-Base interactions energy: -291.032 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.342 local terms energy: -133.930975 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -435.816493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.816493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.816493 (E_RNA) where: Base-Base interactions energy: -302.069 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.272 local terms energy: -133.475228 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -416.448241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.448241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.448241 (E_RNA) where: Base-Base interactions energy: -282.829 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.490 local terms energy: -133.129700 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -43.563 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: 456 Temperature: 1.100000 Total energy: -395.781469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.781469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.781469 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.388 local terms energy: -132.483488 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -35.408 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -382.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.242109 (E_RNA) where: Base-Base interactions energy: -254.085 where: short stacking energy: -110.321 Base-Backbone interact. energy: 0.200 local terms energy: -128.356831 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -32.542 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: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -379.683313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.683313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.683313 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.108 local terms energy: -118.350132 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -275.322473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.322473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.322473 (E_RNA) where: Base-Base interactions energy: -171.162 where: short stacking energy: -87.878 Base-Backbone interact. energy: 2.560 local terms energy: -106.720390 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -144.753737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.753737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.753737 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -52.067 Base-Backbone interact. energy: -0.206 local terms energy: -77.112993 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -10.696 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -128.093150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.093150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.093150 (E_RNA) where: Base-Base interactions energy: -40.276 where: short stacking energy: -33.711 Base-Backbone interact. energy: -1.115 local terms energy: -86.701632 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -460.271166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.271166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271166 (E_RNA) where: Base-Base interactions energy: -310.837 where: short stacking energy: -128.604 Base-Backbone interact. energy: -1.125 local terms energy: -148.309746 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -42.853 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -439.124005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.124005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.124005 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.506 local terms energy: -133.878678 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -418.884546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.884546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.884546 (E_RNA) where: Base-Base interactions energy: -286.362 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.034 local terms energy: -132.489241 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -410.576192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.576192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.576192 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.255 local terms energy: -128.964593 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -412.596228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.596228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.596228 (E_RNA) where: Base-Base interactions energy: -288.046 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.129 local terms energy: -124.420880 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -40.982 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -370.548479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.548479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548479 (E_RNA) where: Base-Base interactions energy: -250.574 where: short stacking energy: -105.576 Base-Backbone interact. energy: 0.008 local terms energy: -119.983193 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -379.787605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.787605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.787605 (E_RNA) where: Base-Base interactions energy: -254.271 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.230 local terms energy: -125.286556 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -275.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.189251 (E_RNA) where: Base-Base interactions energy: -167.580 where: short stacking energy: -93.065 Base-Backbone interact. energy: 0.846 local terms energy: -108.455160 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -23.722 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -143.360641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.360641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.360641 (E_RNA) where: Base-Base interactions energy: -49.759 where: short stacking energy: -35.368 Base-Backbone interact. energy: -0.389 local terms energy: -93.212375 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -122.434950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.434950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.434950 (E_RNA) where: Base-Base interactions energy: -48.206 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.462 local terms energy: -73.767116 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -439.371425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.371425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.371425 (E_RNA) where: Base-Base interactions energy: -307.736 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.088 local terms energy: -131.547473 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -449.115197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.115197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.115197 (E_RNA) where: Base-Base interactions energy: -304.476 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.350 local terms energy: -144.289357 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -417.705602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.705602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.705602 (E_RNA) where: Base-Base interactions energy: -277.890 where: short stacking energy: -126.491 Base-Backbone interact. energy: -1.169 local terms energy: -138.646227 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -33.326 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -412.688893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.688893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.688893 (E_RNA) where: Base-Base interactions energy: -278.184 where: short stacking energy: -135.605 Base-Backbone interact. energy: 0.208 local terms energy: -134.712553 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -416.830783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.830783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.830783 (E_RNA) where: Base-Base interactions energy: -288.854 where: short stacking energy: -120.731 Base-Backbone interact. energy: -2.139 local terms energy: -125.837717 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -385.736665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.736665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.736665 (E_RNA) where: Base-Base interactions energy: -260.036 where: short stacking energy: -126.857 Base-Backbone interact. energy: 0.117 local terms energy: -125.817428 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -32.256 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -379.381716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.381716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.381716 (E_RNA) where: Base-Base interactions energy: -259.625 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.240 local terms energy: -119.517122 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -253.743362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.743362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.743362 (E_RNA) where: Base-Base interactions energy: -156.473 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.051 local terms energy: -97.219632 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -122.431270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.431270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.431270 (E_RNA) where: Base-Base interactions energy: -42.389 where: short stacking energy: -31.139 Base-Backbone interact. energy: -0.439 local terms energy: -79.603607 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -134.269395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.269395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.269395 (E_RNA) where: Base-Base interactions energy: -58.225 where: short stacking energy: -42.367 Base-Backbone interact. energy: 0.836 local terms energy: -76.879920 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -427.056361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.056361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.056361 (E_RNA) where: Base-Base interactions energy: -278.365 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.033 local terms energy: -148.658931 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -450.172729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.172729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.172729 (E_RNA) where: Base-Base interactions energy: -306.268 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.672 local terms energy: -143.232741 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -411.872902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.872902 (E_RNA) where: Base-Base interactions energy: -268.748 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.634 local terms energy: -142.491100 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -416.027583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.027583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.027583 (E_RNA) where: Base-Base interactions energy: -279.546 where: short stacking energy: -128.610 Base-Backbone interact. energy: 1.413 local terms energy: -137.894493 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -15.926 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -383.221035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.221035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.221035 (E_RNA) where: Base-Base interactions energy: -249.168 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.446 local terms energy: -133.606591 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -29.037 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -378.953077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.953077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.953077 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.406 local terms energy: -120.919808 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -377.141750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.141750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.141750 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.083 local terms energy: -120.696431 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -263.372206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.372206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.372206 (E_RNA) where: Base-Base interactions energy: -152.691 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.209 local terms energy: -110.472628 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -135.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.310849 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -34.236 Base-Backbone interact. energy: 0.699 local terms energy: -83.653266 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -7.076 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -134.012234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.012234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.012234 (E_RNA) where: Base-Base interactions energy: -50.310 where: short stacking energy: -38.544 Base-Backbone interact. energy: -0.378 local terms energy: -83.324850 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -2.538 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -440.836560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.836560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.836560 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.549 local terms energy: -133.999781 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -430.636773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.636773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.636773 (E_RNA) where: Base-Base interactions energy: -281.180 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.039 local terms energy: -149.417109 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -426.554528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.554528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.554528 (E_RNA) where: Base-Base interactions energy: -289.910 where: short stacking energy: -131.918 Base-Backbone interact. energy: 0.050 local terms energy: -136.695089 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -37.567 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -397.706978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.706978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.706978 (E_RNA) where: Base-Base interactions energy: -269.516 where: short stacking energy: -127.199 Base-Backbone interact. energy: 0.063 local terms energy: -128.253645 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -398.987072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.987072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.987072 (E_RNA) where: Base-Base interactions energy: -276.330 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.140 local terms energy: -122.516770 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -33.392 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -383.139982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.139982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.139982 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -120.445 Base-Backbone interact. energy: 0.053 local terms energy: -128.083523 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -382.413194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.413194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.413194 (E_RNA) where: Base-Base interactions energy: -262.392 where: short stacking energy: -117.339 Base-Backbone interact. energy: -0.002 local terms energy: -120.018835 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -263.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682555 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -79.182 Base-Backbone interact. energy: -0.421 local terms energy: -101.805441 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -149.806483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.806483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.806483 (E_RNA) where: Base-Base interactions energy: -60.971 where: short stacking energy: -45.983 Base-Backbone interact. energy: -1.035 local terms energy: -87.800334 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -120.308168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.308168 (E_RNA) where: Base-Base interactions energy: -31.286 where: short stacking energy: -27.932 Base-Backbone interact. energy: -0.383 local terms energy: -88.638842 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -437.765089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.765089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.765089 (E_RNA) where: Base-Base interactions energy: -303.810 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.227 local terms energy: -133.728515 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -438.031435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.031435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.031435 (E_RNA) where: Base-Base interactions energy: -292.182 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.028 local terms energy: -145.821381 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -415.211018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.211018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.211018 (E_RNA) where: Base-Base interactions energy: -275.727 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.059 local terms energy: -139.425058 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -38.488 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -412.207305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.207305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.207305 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.168 local terms energy: -139.784845 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -396.788732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.788732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.788732 (E_RNA) where: Base-Base interactions energy: -270.526 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.158 local terms energy: -126.104036 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -384.189792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.189792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189792 (E_RNA) where: Base-Base interactions energy: -257.021 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.045 local terms energy: -127.124580 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -26.076 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -369.324722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.324722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.324722 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.071 local terms energy: -113.950366 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -29.211 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -260.877158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.877158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.877158 (E_RNA) where: Base-Base interactions energy: -160.445 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.271 local terms energy: -100.161672 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -157.070798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.070798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.070798 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -41.434 Base-Backbone interact. energy: -0.259 local terms energy: -90.969105 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -129.489826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.489826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.489826 (E_RNA) where: Base-Base interactions energy: -44.331 where: short stacking energy: -30.164 Base-Backbone interact. energy: 1.013 local terms energy: -86.172677 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -446.426654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.426654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.426654 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.252 local terms energy: -138.058987 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -446.499830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.499830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.499830 (E_RNA) where: Base-Base interactions energy: -292.274 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.563 local terms energy: -153.662780 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -423.986023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.986023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.986023 (E_RNA) where: Base-Base interactions energy: -290.595 where: short stacking energy: -134.455 Base-Backbone interact. energy: -1.188 local terms energy: -132.203657 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -38.241 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: 462 Temperature: 1.050000 Total energy: -404.731379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.731379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.731379 (E_RNA) where: Base-Base interactions energy: -272.793 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.192 local terms energy: -131.746289 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -35.753 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -391.677255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677255 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.055 local terms energy: -130.039291 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -398.122926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.122926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.122926 (E_RNA) where: Base-Base interactions energy: -268.982 where: short stacking energy: -123.487 Base-Backbone interact. energy: -0.163 local terms energy: -128.977918 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -30.689 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -377.642205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.642205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.642205 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -117.013 Base-Backbone interact. energy: -1.007 local terms energy: -118.086369 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.176 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -264.670032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.670032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.670032 (E_RNA) where: Base-Base interactions energy: -163.404 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.325 local terms energy: -100.941043 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -140.733517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.733517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.733517 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -24.592 Base-Backbone interact. energy: -1.161 local terms energy: -85.586316 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -142.152294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.152294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.152294 (E_RNA) where: Base-Base interactions energy: -66.855 where: short stacking energy: -37.506 Base-Backbone interact. energy: 2.022 local terms energy: -77.319211 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -444.446823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.446823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.446823 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.579 local terms energy: -154.494689 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -454.896691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.896691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.896691 (E_RNA) where: Base-Base interactions energy: -296.745 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.845 local terms energy: -158.996459 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -401.746229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.746229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.746229 (E_RNA) where: Base-Base interactions energy: -271.882 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.023 local terms energy: -129.840653 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -38.140 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -416.688476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.688476 (E_RNA) where: Base-Base interactions energy: -282.343 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.051 local terms energy: -134.294892 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -389.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.419188 (E_RNA) where: Base-Base interactions energy: -257.044 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.146 local terms energy: -132.229669 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -31.749 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -372.552593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.552593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.552593 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.052 local terms energy: -115.820805 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -383.384478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.384478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.384478 (E_RNA) where: Base-Base interactions energy: -260.264 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.044 local terms energy: -123.076566 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -271.277487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.277487 (E_RNA) where: Base-Base interactions energy: -163.013 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.656 local terms energy: -107.609008 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -224.285998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285998 (E_RNA) where: Base-Base interactions energy: -110.609 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.848 local terms energy: -112.828591 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -115.654230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.654230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.654230 (E_RNA) where: Base-Base interactions energy: -42.550 where: short stacking energy: -34.523 Base-Backbone interact. energy: -2.186 local terms energy: -70.918072 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -455.161695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.161695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161695 (E_RNA) where: Base-Base interactions energy: -313.721 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.344 local terms energy: -141.097663 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -41.894 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -443.358370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.358370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.358370 (E_RNA) where: Base-Base interactions energy: -293.844 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.337 local terms energy: -149.177234 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -422.697504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.697504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.697504 (E_RNA) where: Base-Base interactions energy: -293.168 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.238 local terms energy: -129.290829 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -414.153280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.153280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153280 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.637 local terms energy: -139.099904 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -398.089251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.089251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.089251 (E_RNA) where: Base-Base interactions energy: -261.620 where: short stacking energy: -127.960 Base-Backbone interact. energy: 0.421 local terms energy: -136.890531 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.835 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -415.722125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.722125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.722125 (E_RNA) where: Base-Base interactions energy: -277.569 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.028 local terms energy: -138.125273 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -39.376 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -386.432095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.432095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.432095 (E_RNA) where: Base-Base interactions energy: -263.478 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.755 local terms energy: -122.199036 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -33.076 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -272.986652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.986652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.986652 (E_RNA) where: Base-Base interactions energy: -169.611 where: short stacking energy: -81.367 Base-Backbone interact. energy: 1.310 local terms energy: -104.685696 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -16.693 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -140.702766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.702766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.702766 (E_RNA) where: Base-Base interactions energy: -60.998 where: short stacking energy: -37.680 Base-Backbone interact. energy: -0.648 local terms energy: -79.056798 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -122.777525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.777525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.777525 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.305 local terms energy: -87.078331 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -450.202691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.202691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202691 (E_RNA) where: Base-Base interactions energy: -314.347 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.243 local terms energy: -135.611809 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -35.427 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -434.477992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.477992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.477992 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.045 local terms energy: -128.211540 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -43.379 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -423.029573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.029573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029573 (E_RNA) where: Base-Base interactions energy: -276.350 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.036 local terms energy: -146.643441 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -39.392 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -411.534356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.534356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.534356 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.797 local terms energy: -141.321913 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -397.181700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.181700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.181700 (E_RNA) where: Base-Base interactions energy: -285.177 where: short stacking energy: -122.177 Base-Backbone interact. energy: 3.695 local terms energy: -115.699625 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -37.204 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -382.102906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.102906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.102906 (E_RNA) where: Base-Base interactions energy: -258.515 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.276 local terms energy: -123.312242 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.164 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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -372.798008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.798008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.798008 (E_RNA) where: Base-Base interactions energy: -242.501 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.097 local terms energy: -130.200910 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -262.748226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.748226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.748226 (E_RNA) where: Base-Base interactions energy: -158.465 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.306 local terms energy: -103.976808 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -140.634916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.634916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.634916 (E_RNA) where: Base-Base interactions energy: -65.784 where: short stacking energy: -40.687 Base-Backbone interact. energy: -0.454 local terms energy: -74.396648 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: 3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -130.171545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.171545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.171545 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.281 local terms energy: -86.008250 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -2.476 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: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -448.014280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.014280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014280 (E_RNA) where: Base-Base interactions energy: -301.242 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.329 local terms energy: -146.442947 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -447.787882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.787882 (E_RNA) where: Base-Base interactions energy: -303.765 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.148 local terms energy: -143.875012 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.153 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -402.202895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.202895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.202895 (E_RNA) where: Base-Base interactions energy: -266.172 where: short stacking energy: -121.396 Base-Backbone interact. energy: 1.191 local terms energy: -137.222566 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -394.001756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.001756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.001756 (E_RNA) where: Base-Base interactions energy: -269.555 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.026 local terms energy: -124.420644 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -401.166827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.166827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.166827 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.390 local terms energy: -134.613419 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.392 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -380.020797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.020797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020797 (E_RNA) where: Base-Base interactions energy: -264.325 where: short stacking energy: -121.674 Base-Backbone interact. energy: 0.578 local terms energy: -116.274160 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -27.548 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -378.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.560194 (E_RNA) where: Base-Base interactions energy: -253.867 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.588 local terms energy: -124.105314 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -259.312593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.312593 (E_RNA) where: Base-Base interactions energy: -145.565 where: short stacking energy: -74.808 Base-Backbone interact. energy: -1.577 local terms energy: -112.170984 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -14.375 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -153.893247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.893247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.893247 (E_RNA) where: Base-Base interactions energy: -63.863 where: short stacking energy: -35.260 Base-Backbone interact. energy: -0.268 local terms energy: -89.761543 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -133.330117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.330117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.330117 (E_RNA) where: Base-Base interactions energy: -48.236 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.665 local terms energy: -84.429402 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -453.845387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.845387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.845387 (E_RNA) where: Base-Base interactions energy: -305.035 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.047 local terms energy: -148.763629 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -442.073685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.073685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.073685 (E_RNA) where: Base-Base interactions energy: -300.962 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.330 local terms energy: -140.781936 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -415.042071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.042071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.042071 (E_RNA) where: Base-Base interactions energy: -273.124 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.139 local terms energy: -141.779080 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -389.982847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.982847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.982847 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -120.276 Base-Backbone interact. energy: -1.318 local terms energy: -131.386720 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -35.365 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -386.066536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.066536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.066536 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -112.961 Base-Backbone interact. energy: -0.211 local terms energy: -128.279730 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -387.348061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348061 (E_RNA) where: Base-Base interactions energy: -260.830 where: short stacking energy: -128.714 Base-Backbone interact. energy: 0.094 local terms energy: -126.611642 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -366.188112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.188112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.188112 (E_RNA) where: Base-Base interactions energy: -254.367 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.069 local terms energy: -111.751162 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -28.047 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -268.764091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.764091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.764091 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.473 local terms energy: -97.144099 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -22.029 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: 467 Temperature: 1.300000 Total energy: -128.207607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.207607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.207607 (E_RNA) where: Base-Base interactions energy: -51.649 where: short stacking energy: -29.013 Base-Backbone interact. energy: -1.084 local terms energy: -75.474388 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: 6.201 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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -121.001385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.001385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.001385 (E_RNA) where: Base-Base interactions energy: -37.377 where: short stacking energy: -22.132 Base-Backbone interact. energy: -0.613 local terms energy: -83.011727 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: 5.448 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -450.162452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162452 (E_RNA) where: Base-Base interactions energy: -302.311 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.182 local terms energy: -147.669976 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -41.332 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: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -448.439685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.439685 (E_RNA) where: Base-Base interactions energy: -314.408 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.309 local terms energy: -133.722471 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -422.570827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.570827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.570827 (E_RNA) where: Base-Base interactions energy: -283.489 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.632 local terms energy: -138.449391 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -403.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.781780 (E_RNA) where: Base-Base interactions energy: -275.418 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.039 local terms energy: -128.325176 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -384.735861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.735861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.735861 (E_RNA) where: Base-Base interactions energy: -261.386 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.220 local terms energy: -123.129398 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -388.431996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.431996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.431996 (E_RNA) where: Base-Base interactions energy: -263.642 where: short stacking energy: -117.662 Base-Backbone interact. energy: 0.145 local terms energy: -124.935326 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -367.660799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.660799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.660799 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.013 local terms energy: -108.889494 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -30.964 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -260.485944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.485944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.485944 (E_RNA) where: Base-Base interactions energy: -162.852 where: short stacking energy: -88.863 Base-Backbone interact. energy: -1.340 local terms energy: -96.294457 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -19.916 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -144.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.254042 (E_RNA) where: Base-Base interactions energy: -64.472 where: short stacking energy: -41.755 Base-Backbone interact. energy: 4.025 local terms energy: -83.806586 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -135.944872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.944872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.944872 (E_RNA) where: Base-Base interactions energy: -43.743 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.217 local terms energy: -91.984478 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -450.543966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.543966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.543966 (E_RNA) where: Base-Base interactions energy: -307.949 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.497 local terms energy: -142.098122 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -454.417786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.417786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.417786 (E_RNA) where: Base-Base interactions energy: -315.001 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.441 local terms energy: -138.975213 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -40.191 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -427.216250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.216250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.216250 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.066 local terms energy: -139.432236 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -386.610359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610359 (E_RNA) where: Base-Base interactions energy: -252.372 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.103 local terms energy: -134.135575 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -383.699879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.699879 (E_RNA) where: Base-Base interactions energy: -261.517 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.701 local terms energy: -121.481142 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -378.587633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.587633 (E_RNA) where: Base-Base interactions energy: -262.391 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.260 local terms energy: -115.936986 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.470 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -374.654537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.654537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.654537 (E_RNA) where: Base-Base interactions energy: -251.606 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.063 local terms energy: -122.985217 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -257.024432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.024432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.024432 (E_RNA) where: Base-Base interactions energy: -145.847 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.547 local terms energy: -110.629734 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -132.849985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.849985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.849985 (E_RNA) where: Base-Base interactions energy: -54.519 where: short stacking energy: -41.170 Base-Backbone interact. energy: -1.358 local terms energy: -76.972606 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -112.291495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.291495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.291495 (E_RNA) where: Base-Base interactions energy: -32.693 where: short stacking energy: -29.964 Base-Backbone interact. energy: -1.661 local terms energy: -77.937890 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -11.582 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -449.671075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.671075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.671075 (E_RNA) where: Base-Base interactions energy: -307.616 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.135 local terms energy: -141.920519 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -422.865450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.865450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.865450 (E_RNA) where: Base-Base interactions energy: -290.340 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.244 local terms energy: -132.281075 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -411.945285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.945285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.945285 (E_RNA) where: Base-Base interactions energy: -273.417 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.267 local terms energy: -138.261066 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -405.092176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.092176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092176 (E_RNA) where: Base-Base interactions energy: -270.685 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.572 local terms energy: -133.835505 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -408.385862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.385862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.385862 (E_RNA) where: Base-Base interactions energy: -281.340 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.550 local terms energy: -126.495613 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -376.717026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.717026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.717026 (E_RNA) where: Base-Base interactions energy: -259.213 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.574 local terms energy: -116.929794 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -376.543526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.543526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543526 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.061 local terms energy: -120.920050 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -279.189843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.189843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.189843 (E_RNA) where: Base-Base interactions energy: -163.965 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.108 local terms energy: -115.116103 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -22.984 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: 470 Temperature: 1.300000 Total energy: -130.435500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.435500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.435500 (E_RNA) where: Base-Base interactions energy: -58.124 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.485 local terms energy: -71.826472 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -120.644121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.644121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.644121 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -46.928 Base-Backbone interact. energy: 0.549 local terms energy: -71.330713 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -12.137 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -452.422925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.422925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422925 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.561 local terms energy: -141.885718 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -420.159142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.159142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.159142 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.797 local terms energy: -139.317641 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -430.400361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.400361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.400361 (E_RNA) where: Base-Base interactions energy: -294.697 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.571 local terms energy: -135.132475 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -414.975537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.975537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.975537 (E_RNA) where: Base-Base interactions energy: -287.388 where: short stacking energy: -124.383 Base-Backbone interact. energy: -0.028 local terms energy: -127.559843 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -33.149 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -391.860852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.860852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.860852 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.029 local terms energy: -130.905704 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -387.446497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.446497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.446497 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -113.340 Base-Backbone interact. energy: -1.326 local terms energy: -125.996957 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -376.159201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159201 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -113.570 Base-Backbone interact. energy: 0.678 local terms energy: -120.123735 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -277.931660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.931660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.931660 (E_RNA) where: Base-Base interactions energy: -164.614 where: short stacking energy: -92.235 Base-Backbone interact. energy: 0.981 local terms energy: -114.298649 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -26.696 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -154.996335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.996335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.996335 (E_RNA) where: Base-Base interactions energy: -71.193 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.316 local terms energy: -83.487463 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -154.186993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.186993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.186993 (E_RNA) where: Base-Base interactions energy: -64.359 where: short stacking energy: -40.774 Base-Backbone interact. energy: 0.392 local terms energy: -90.220556 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -451.111953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.111953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.111953 (E_RNA) where: Base-Base interactions energy: -306.069 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.572 local terms energy: -144.471282 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -42.007 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -427.394819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.394819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.394819 (E_RNA) where: Base-Base interactions energy: -290.087 where: short stacking energy: -121.694 Base-Backbone interact. energy: -0.088 local terms energy: -137.219400 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -32.084 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: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -440.534993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.534993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.534993 (E_RNA) where: Base-Base interactions energy: -293.590 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.325 local terms energy: -146.620401 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -43.768 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: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -414.451642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.451642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.451642 (E_RNA) where: Base-Base interactions energy: -288.690 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.306 local terms energy: -125.455782 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -402.918851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.918851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.918851 (E_RNA) where: Base-Base interactions energy: -270.757 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.830 local terms energy: -131.332161 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -384.315456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.315456 (E_RNA) where: Base-Base interactions energy: -252.432 where: short stacking energy: -107.318 Base-Backbone interact. energy: -0.021 local terms energy: -131.862098 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -34.500 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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -277.651460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.651460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.651460 (E_RNA) where: Base-Base interactions energy: -162.417 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.069 local terms energy: -115.165289 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -366.372405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.372405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.372405 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -118.819 Base-Backbone interact. energy: 0.438 local terms energy: -120.165536 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -34.551 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -137.749323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.749323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.749323 (E_RNA) where: Base-Base interactions energy: -55.727 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.418 local terms energy: -81.605211 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -120.738509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.738509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.738509 (E_RNA) where: Base-Base interactions energy: -54.211 where: short stacking energy: -33.536 Base-Backbone interact. energy: 4.499 local terms energy: -71.026314 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -449.863369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.863369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.863369 (E_RNA) where: Base-Base interactions energy: -302.931 where: short stacking energy: -128.187 Base-Backbone interact. energy: -0.007 local terms energy: -146.924494 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -440.621861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.621861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.621861 (E_RNA) where: Base-Base interactions energy: -300.682 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.003 local terms energy: -139.936061 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -40.354 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -407.007627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.007627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.007627 (E_RNA) where: Base-Base interactions energy: -270.960 where: short stacking energy: -119.087 Base-Backbone interact. energy: -1.277 local terms energy: -134.770010 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -36.702 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: 473 Temperature: 1.050000 Total energy: -414.877038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.877038 (E_RNA) where: Base-Base interactions energy: -276.837 where: short stacking energy: -126.235 Base-Backbone interact. energy: -0.595 local terms energy: -137.445173 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -402.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.569723 (E_RNA) where: Base-Base interactions energy: -278.185 where: short stacking energy: -122.620 Base-Backbone interact. energy: 0.072 local terms energy: -124.456830 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -34.309 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: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -393.736090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736090 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -127.176 Base-Backbone interact. energy: -0.079 local terms energy: -125.705306 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -271.414264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.414264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.414264 (E_RNA) where: Base-Base interactions energy: -163.363 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.195 local terms energy: -107.855329 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -361.881002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.881002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.881002 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.278 local terms energy: -115.300229 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -175.816905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.816905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.816905 (E_RNA) where: Base-Base interactions energy: -90.131 where: short stacking energy: -53.100 Base-Backbone interact. energy: -0.001 local terms energy: -85.685408 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -124.538584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.538584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.538584 (E_RNA) where: Base-Base interactions energy: -45.863 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.169 local terms energy: -78.505956 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -451.750916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.750916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.750916 (E_RNA) where: Base-Base interactions energy: -295.004 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.008 local terms energy: -156.738953 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -45.240 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -445.098095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.098095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.098095 (E_RNA) where: Base-Base interactions energy: -311.154 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.329 local terms energy: -133.615125 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.860 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -404.825298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.825298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.825298 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.198 local terms energy: -126.330377 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -405.966545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.966545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.966545 (E_RNA) where: Base-Base interactions energy: -270.745 where: short stacking energy: -125.615 Base-Backbone interact. energy: 0.965 local terms energy: -136.185888 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -390.092959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.092959 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.022 local terms energy: -135.292308 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -388.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.209812 (E_RNA) where: Base-Base interactions energy: -269.006 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.893 local terms energy: -118.310655 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -367.773993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.773993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.773993 (E_RNA) where: Base-Base interactions energy: -243.526 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.410 local terms energy: -123.837957 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -269.608087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.608087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.608087 (E_RNA) where: Base-Base interactions energy: -158.998 where: short stacking energy: -79.587 Base-Backbone interact. energy: -0.355 local terms energy: -110.255325 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -18.240 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: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -192.149645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.149645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.149645 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -53.063 Base-Backbone interact. energy: -0.188 local terms energy: -95.134576 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -128.250398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.250398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.250398 (E_RNA) where: Base-Base interactions energy: -54.115 where: short stacking energy: -52.413 Base-Backbone interact. energy: -0.108 local terms energy: -74.026966 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -456.085703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.085703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.085703 (E_RNA) where: Base-Base interactions energy: -304.969 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.134 local terms energy: -150.982417 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -456.021036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021036 (E_RNA) where: Base-Base interactions energy: -313.542 where: short stacking energy: -138.794 Base-Backbone interact. energy: -2.014 local terms energy: -140.465291 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -416.910882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.910882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.910882 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.125 local terms energy: -145.718233 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -387.835408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835408 (E_RNA) where: Base-Base interactions energy: -259.340 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.154 local terms energy: -128.341241 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -389.654092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.654092 (E_RNA) where: Base-Base interactions energy: -262.786 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.016 local terms energy: -126.851592 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -14.748 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -384.067495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.067495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.067495 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -123.693 Base-Backbone interact. energy: -0.107 local terms energy: -125.614366 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -28.367 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: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -369.377724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.377724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.377724 (E_RNA) where: Base-Base interactions energy: -252.934 where: short stacking energy: -113.858 Base-Backbone interact. energy: 0.578 local terms energy: -117.021627 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -266.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.115614 (E_RNA) where: Base-Base interactions energy: -167.336 where: short stacking energy: -88.132 Base-Backbone interact. energy: -1.132 local terms energy: -97.647675 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -24.601 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -259.027499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.027499 (E_RNA) where: Base-Base interactions energy: -161.921 where: short stacking energy: -89.304 Base-Backbone interact. energy: -0.153 local terms energy: -96.953899 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -17.136 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -118.067228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.067228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.067228 (E_RNA) where: Base-Base interactions energy: -45.008 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.369 local terms energy: -72.690131 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -2.852 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -458.333152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.333152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.333152 (E_RNA) where: Base-Base interactions energy: -312.503 where: short stacking energy: -138.313 Base-Backbone interact. energy: -1.286 local terms energy: -144.545026 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -441.240318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.240318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.240318 (E_RNA) where: Base-Base interactions energy: -299.232 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.005 local terms energy: -142.003729 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -414.962433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.962433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962433 (E_RNA) where: Base-Base interactions energy: -281.205 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.101 local terms energy: -133.657332 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -407.462517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.462517 (E_RNA) where: Base-Base interactions energy: -273.764 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.145 local terms energy: -133.553055 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -395.111431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.111431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.111431 (E_RNA) where: Base-Base interactions energy: -261.984 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.009 local terms energy: -133.117907 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -390.059763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.059763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.059763 (E_RNA) where: Base-Base interactions energy: -264.320 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.018 local terms energy: -125.721646 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -379.272315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.272315 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.131 local terms energy: -126.610710 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -26.469 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -295.187773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187773 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.719 local terms energy: -120.122774 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -272.351856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.351856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.351856 (E_RNA) where: Base-Base interactions energy: -174.828 where: short stacking energy: -80.796 Base-Backbone interact. energy: -0.192 local terms energy: -97.331885 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -22.655 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -127.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.432380 (E_RNA) where: Base-Base interactions energy: -42.235 where: short stacking energy: -37.743 Base-Backbone interact. energy: 1.018 local terms energy: -86.215222 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -473.204466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.204466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.204466 (E_RNA) where: Base-Base interactions energy: -314.763 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.021 local terms energy: -158.420332 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -45.058 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -438.630550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.630550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.630550 (E_RNA) where: Base-Base interactions energy: -295.091 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.097 local terms energy: -143.442509 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -39.269 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -395.769820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.769820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.769820 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -128.595 Base-Backbone interact. energy: 1.345 local terms energy: -137.800017 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -412.317648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.317648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.317648 (E_RNA) where: Base-Base interactions energy: -275.405 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.163 local terms energy: -136.748987 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -38.077 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -379.036525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.036525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.036525 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -109.927 Base-Backbone interact. energy: -0.028 local terms energy: -121.739922 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -30.533 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -371.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.485909 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.141 local terms energy: -122.710482 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -377.832588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.832588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.832588 (E_RNA) where: Base-Base interactions energy: -250.231 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.068 local terms energy: -127.532987 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -304.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.831534 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -98.609 Base-Backbone interact. energy: -0.584 local terms energy: -106.401683 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -31.408 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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -263.648711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.648711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.648711 (E_RNA) where: Base-Base interactions energy: -163.808 where: short stacking energy: -82.488 Base-Backbone interact. energy: 0.011 local terms energy: -99.851764 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -122.731762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.731762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.731762 (E_RNA) where: Base-Base interactions energy: -29.101 where: short stacking energy: -27.071 Base-Backbone interact. energy: -0.532 local terms energy: -93.098082 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -440.647558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.647558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.647558 (E_RNA) where: Base-Base interactions energy: -294.828 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.004 local terms energy: -145.815515 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -446.350974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.350974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.350974 (E_RNA) where: Base-Base interactions energy: -292.252 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.039 local terms energy: -154.059883 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -402.739860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.739860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.739860 (E_RNA) where: Base-Base interactions energy: -279.028 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.438 local terms energy: -123.273798 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.479 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: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -401.358780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.358780 (E_RNA) where: Base-Base interactions energy: -262.609 where: short stacking energy: -124.772 Base-Backbone interact. energy: -0.534 local terms energy: -138.216232 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -396.681015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.681015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.681015 (E_RNA) where: Base-Base interactions energy: -275.799 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.329 local terms energy: -120.553240 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -34.590 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -382.814421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814421 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -110.336 Base-Backbone interact. energy: 0.046 local terms energy: -126.553983 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -378.093795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.093795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.093795 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.283 local terms energy: -130.220833 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.294 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -283.129763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.129763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.129763 (E_RNA) where: Base-Base interactions energy: -186.348 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.395 local terms energy: -96.386813 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -244.417908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.417908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.417908 (E_RNA) where: Base-Base interactions energy: -147.865 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.345 local terms energy: -96.207914 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.082 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: 478 Temperature: 1.350000 Total energy: -129.014519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.014519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.014519 (E_RNA) where: Base-Base interactions energy: -50.381 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.730 local terms energy: -77.903851 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -14.420 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -448.449611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.449611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.449611 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.622 local terms energy: -142.204003 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -449.254707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.254707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.254707 (E_RNA) where: Base-Base interactions energy: -302.262 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.054 local terms energy: -146.939028 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -436.748540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.748540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.748540 (E_RNA) where: Base-Base interactions energy: -288.282 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.809 local terms energy: -147.657620 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -42.861 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -410.424550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.424550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.424550 (E_RNA) where: Base-Base interactions energy: -278.282 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.601 local terms energy: -131.540926 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.018 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -396.684827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.684827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.684827 (E_RNA) where: Base-Base interactions energy: -259.797 where: short stacking energy: -120.225 Base-Backbone interact. energy: -0.067 local terms energy: -136.821200 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -33.265 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -386.241694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.241694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.241694 (E_RNA) where: Base-Base interactions energy: -253.409 where: short stacking energy: -122.906 Base-Backbone interact. energy: -0.121 local terms energy: -132.712359 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -365.541293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.541293 (E_RNA) where: Base-Base interactions energy: -235.443 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.819 local terms energy: -129.279355 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -275.686071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.686071 (E_RNA) where: Base-Base interactions energy: -171.722 where: short stacking energy: -82.604 Base-Backbone interact. energy: 1.384 local terms energy: -105.347966 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -245.729803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.729803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.729803 (E_RNA) where: Base-Base interactions energy: -154.208 where: short stacking energy: -66.878 Base-Backbone interact. energy: 0.210 local terms energy: -91.731570 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -12.651 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: 479 Temperature: 1.350000 Total energy: -126.429533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.429533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.429533 (E_RNA) where: Base-Base interactions energy: -39.156 where: short stacking energy: -38.992 Base-Backbone interact. energy: 2.754 local terms energy: -90.027202 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -441.041665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.041665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.041665 (E_RNA) where: Base-Base interactions energy: -295.375 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.270 local terms energy: -145.396433 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -441.138702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.138702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138702 (E_RNA) where: Base-Base interactions energy: -293.264 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.910 local terms energy: -146.965356 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -18.821 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: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -430.799842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.799842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799842 (E_RNA) where: Base-Base interactions energy: -296.514 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.017 local terms energy: -134.268877 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -40.271 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -409.706309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.706309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706309 (E_RNA) where: Base-Base interactions energy: -284.007 where: short stacking energy: -135.195 Base-Backbone interact. energy: 0.087 local terms energy: -125.786707 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -399.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.895167 (E_RNA) where: Base-Base interactions energy: -265.267 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.093 local terms energy: -134.535762 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -382.434293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434293 (E_RNA) where: Base-Base interactions energy: -258.851 where: short stacking energy: -111.082 Base-Backbone interact. energy: -0.358 local terms energy: -123.225639 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -381.583117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.583117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583117 (E_RNA) where: Base-Base interactions energy: -263.163 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.460 local terms energy: -117.960473 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -35.516 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -306.722307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.722307 (E_RNA) where: Base-Base interactions energy: -197.556 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.533 local terms energy: -108.633290 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -250.701702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.701702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.701702 (E_RNA) where: Base-Base interactions energy: -162.045 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.141 local terms energy: -88.515825 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -120.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.784864 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.473 local terms energy: -70.963761 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -445.105884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.105884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.105884 (E_RNA) where: Base-Base interactions energy: -301.958 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.024 local terms energy: -143.124664 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -430.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.378566 (E_RNA) where: Base-Base interactions energy: -287.617 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.187 local terms energy: -142.574406 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -38.867 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -442.028163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.028163 (E_RNA) where: Base-Base interactions energy: -298.138 where: short stacking energy: -127.904 Base-Backbone interact. energy: 0.384 local terms energy: -144.274270 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -399.754759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.754759 (E_RNA) where: Base-Base interactions energy: -271.165 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.125 local terms energy: -128.465011 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -388.681183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.681183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681183 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.627 local terms energy: -135.330378 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -380.964005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.964005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.964005 (E_RNA) where: Base-Base interactions energy: -250.977 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.166 local terms energy: -129.820722 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -387.621330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.621330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.621330 (E_RNA) where: Base-Base interactions energy: -268.800 where: short stacking energy: -129.712 Base-Backbone interact. energy: -0.501 local terms energy: -118.320457 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -265.196143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.196143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.196143 (E_RNA) where: Base-Base interactions energy: -164.415 where: short stacking energy: -77.906 Base-Backbone interact. energy: -1.317 local terms energy: -99.464013 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -14.940 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -305.865086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.865086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.865086 (E_RNA) where: Base-Base interactions energy: -202.245 where: short stacking energy: -91.420 Base-Backbone interact. energy: -0.092 local terms energy: -103.527722 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -120.168663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.168663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.168663 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -37.268 Base-Backbone interact. energy: -1.406 local terms energy: -79.968988 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 2.069 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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -434.713191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.713191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.713191 (E_RNA) where: Base-Base interactions energy: -287.979 where: short stacking energy: -143.479 Base-Backbone interact. energy: 0.172 local terms energy: -146.906218 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -17.783 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -444.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.320909 (E_RNA) where: Base-Base interactions energy: -295.897 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.159 local terms energy: -148.265054 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -439.595626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.595626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.595626 (E_RNA) where: Base-Base interactions energy: -293.880 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.068 local terms energy: -145.647967 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -41.143 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -405.054838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.054838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.054838 (E_RNA) where: Base-Base interactions energy: -270.299 where: short stacking energy: -117.875 Base-Backbone interact. energy: 0.483 local terms energy: -135.238130 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -413.354601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.354601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.354601 (E_RNA) where: Base-Base interactions energy: -276.021 where: short stacking energy: -130.519 Base-Backbone interact. energy: -0.587 local terms energy: -136.745959 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.264 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -365.513312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.513312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.513312 (E_RNA) where: Base-Base interactions energy: -243.147 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.225 local terms energy: -122.141678 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -31.807 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -385.147564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.147564 (E_RNA) where: Base-Base interactions energy: -260.111 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.081 local terms energy: -124.955639 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -251.673019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.673019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.673019 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -73.175 Base-Backbone interact. energy: 1.555 local terms energy: -105.504539 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -16.488 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: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -316.391539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.391539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.391539 (E_RNA) where: Base-Base interactions energy: -194.350 where: short stacking energy: -91.731 Base-Backbone interact. energy: 0.292 local terms energy: -122.334167 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -19.992 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: 482 Temperature: 1.350000 Total energy: -155.741533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.741533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.741533 (E_RNA) where: Base-Base interactions energy: -62.719 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.260 local terms energy: -92.761905 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -10.386 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: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -443.153803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.153803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.153803 (E_RNA) where: Base-Base interactions energy: -293.747 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.199 local terms energy: -149.207485 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -451.435867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.435867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.435867 (E_RNA) where: Base-Base interactions energy: -306.026 where: short stacking energy: -143.826 Base-Backbone interact. energy: -1.170 local terms energy: -144.239340 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -434.002331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.002331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.002331 (E_RNA) where: Base-Base interactions energy: -287.689 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.157 local terms energy: -146.156647 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -417.126954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.126954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.126954 (E_RNA) where: Base-Base interactions energy: -271.292 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.274 local terms energy: -145.561803 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -389.810702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.810702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.810702 (E_RNA) where: Base-Base interactions energy: -263.899 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.184 local terms energy: -125.727602 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -387.044879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.044879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.044879 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.045 local terms energy: -123.681428 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -27.780 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -375.965995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.965995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.965995 (E_RNA) where: Base-Base interactions energy: -251.637 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.043 local terms energy: -124.286023 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -340.560739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.560739 (E_RNA) where: Base-Base interactions energy: -228.382 where: short stacking energy: -103.459 Base-Backbone interact. energy: -0.043 local terms energy: -112.135491 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -245.828381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.828381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.828381 (E_RNA) where: Base-Base interactions energy: -151.689 where: short stacking energy: -78.815 Base-Backbone interact. energy: -0.995 local terms energy: -93.144189 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -144.139021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.139021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.139021 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -37.562 Base-Backbone interact. energy: -0.196 local terms energy: -83.723390 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -8.018 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -455.650828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.650828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.650828 (E_RNA) where: Base-Base interactions energy: -307.812 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.610 local terms energy: -147.229066 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.938 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -435.937458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.937458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.937458 (E_RNA) where: Base-Base interactions energy: -286.918 where: short stacking energy: -144.162 Base-Backbone interact. energy: 0.761 local terms energy: -149.780279 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -44.210 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -432.255166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.255166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.255166 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.381 local terms energy: -142.893228 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -416.274213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.274213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.274213 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.487 local terms energy: -135.208429 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -388.798516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.798516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.798516 (E_RNA) where: Base-Base interactions energy: -257.505 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.032 local terms energy: -131.261306 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -31.309 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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -394.277427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.277427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.277427 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.697 local terms energy: -129.780062 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.243 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: 484 Temperature: 1.200000 Total energy: -353.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710254 (E_RNA) where: Base-Base interactions energy: -240.425 where: short stacking energy: -97.940 Base-Backbone interact. energy: 1.210 local terms energy: -114.495229 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -27.961 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: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -342.635310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.635310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.635310 (E_RNA) where: Base-Base interactions energy: -231.700 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.103 local terms energy: -110.831575 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -229.020065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.020065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.020065 (E_RNA) where: Base-Base interactions energy: -134.882 where: short stacking energy: -64.341 Base-Backbone interact. energy: -0.273 local terms energy: -93.865483 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -131.160734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.160734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.160734 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.104 local terms energy: -75.400687 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -455.148911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.148911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.148911 (E_RNA) where: Base-Base interactions energy: -310.102 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.224 local terms energy: -144.823067 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -443.547454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.547454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.547454 (E_RNA) where: Base-Base interactions energy: -298.745 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.947 local terms energy: -143.855776 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -426.028494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.028494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.028494 (E_RNA) where: Base-Base interactions energy: -298.080 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.128 local terms energy: -127.820822 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.011 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: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -401.446426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.446426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.446426 (E_RNA) where: Base-Base interactions energy: -282.454 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.537 local terms energy: -118.455492 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -398.469911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.469911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.469911 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.299 local terms energy: -133.158408 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -389.857208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.857208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.857208 (E_RNA) where: Base-Base interactions energy: -266.790 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.127 local terms energy: -122.940422 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -370.903053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.903053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.903053 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -107.529 Base-Backbone interact. energy: 0.933 local terms energy: -128.273229 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -32.620 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -324.724831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.724831 (E_RNA) where: Base-Base interactions energy: -215.810 where: short stacking energy: -105.189 Base-Backbone interact. energy: -0.158 local terms energy: -108.757127 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -23.677 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -204.434257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.434257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.434257 (E_RNA) where: Base-Base interactions energy: -119.961 where: short stacking energy: -70.537 Base-Backbone interact. energy: -1.630 local terms energy: -82.843597 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -131.199155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.199155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.199155 (E_RNA) where: Base-Base interactions energy: -48.196 where: short stacking energy: -32.521 Base-Backbone interact. energy: -1.134 local terms energy: -81.869104 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -460.141746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.141746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141746 (E_RNA) where: Base-Base interactions energy: -314.730 where: short stacking energy: -129.260 Base-Backbone interact. energy: -2.236 local terms energy: -143.175315 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -437.379359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.379359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.379359 (E_RNA) where: Base-Base interactions energy: -296.111 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.266 local terms energy: -141.002424 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.705 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -398.605466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.605466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.605466 (E_RNA) where: Base-Base interactions energy: -268.490 where: short stacking energy: -127.628 Base-Backbone interact. energy: 0.000 local terms energy: -130.115895 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -31.921 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -405.820211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.820211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.820211 (E_RNA) where: Base-Base interactions energy: -274.783 where: short stacking energy: -122.691 Base-Backbone interact. energy: -1.352 local terms energy: -129.684967 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -34.962 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: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -407.986311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.986311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.986311 (E_RNA) where: Base-Base interactions energy: -274.249 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.490 local terms energy: -133.247269 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -405.276382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.276382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.276382 (E_RNA) where: Base-Base interactions energy: -262.232 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.801 local terms energy: -142.242702 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -372.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.813091 (E_RNA) where: Base-Base interactions energy: -249.551 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.145 local terms energy: -123.117490 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -21.222 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -334.451862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.451862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.451862 (E_RNA) where: Base-Base interactions energy: -223.352 where: short stacking energy: -100.441 Base-Backbone interact. energy: -0.773 local terms energy: -110.326677 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -196.613420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.613420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.613420 (E_RNA) where: Base-Base interactions energy: -122.261 where: short stacking energy: -48.147 Base-Backbone interact. energy: -0.964 local terms energy: -73.388814 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -14.432 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -117.356252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.356252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.356252 (E_RNA) where: Base-Base interactions energy: -39.553 where: short stacking energy: -38.779 Base-Backbone interact. energy: -0.192 local terms energy: -77.611586 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -0.487 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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -448.801466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.801466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.801466 (E_RNA) where: Base-Base interactions energy: -305.593 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.099 local terms energy: -143.109162 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -38.214 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -429.807667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.807667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.807667 (E_RNA) where: Base-Base interactions energy: -290.802 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.273 local terms energy: -138.733439 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -428.152863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.152863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.152863 (E_RNA) where: Base-Base interactions energy: -301.743 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.170 local terms energy: -126.240675 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -410.883055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.883055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.883055 (E_RNA) where: Base-Base interactions energy: -276.984 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.084 local terms energy: -133.815956 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -37.802 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -398.418177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.418177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.418177 (E_RNA) where: Base-Base interactions energy: -281.573 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.630 local terms energy: -117.474688 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -37.967 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -379.830298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830298 (E_RNA) where: Base-Base interactions energy: -262.266 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.328 local terms energy: -117.236461 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -389.803463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.803463 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.004 local terms energy: -120.114420 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -334.521148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.521148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.521148 (E_RNA) where: Base-Base interactions energy: -224.326 where: short stacking energy: -96.033 Base-Backbone interact. energy: -0.849 local terms energy: -109.345976 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -207.429780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.429780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.429780 (E_RNA) where: Base-Base interactions energy: -108.932 where: short stacking energy: -61.040 Base-Backbone interact. energy: -1.184 local terms energy: -97.313799 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -7.147 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -131.874522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.874522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.874522 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -36.913 Base-Backbone interact. energy: -0.539 local terms energy: -81.779652 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -450.777085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.777085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.777085 (E_RNA) where: Base-Base interactions energy: -301.458 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.749 local terms energy: -148.570126 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -41.387 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: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -431.909673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.909673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.909673 (E_RNA) where: Base-Base interactions energy: -296.637 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.005 local terms energy: -135.267847 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -41.171 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: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -423.635535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.635535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.635535 (E_RNA) where: Base-Base interactions energy: -291.673 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.865 local terms energy: -131.098050 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -38.255 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -412.712266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.712266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.712266 (E_RNA) where: Base-Base interactions energy: -283.138 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.482 local terms energy: -129.092130 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -401.924040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.924040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.924040 (E_RNA) where: Base-Base interactions energy: -272.171 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.209 local terms energy: -129.544342 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -39.453 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: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -390.747456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747456 (E_RNA) where: Base-Base interactions energy: -260.405 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.406 local terms energy: -129.936714 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -379.399174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.399174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399174 (E_RNA) where: Base-Base interactions energy: -259.519 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.031 local terms energy: -119.849337 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -342.531852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.531852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.531852 (E_RNA) where: Base-Base interactions energy: -223.552 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.360 local terms energy: -118.620449 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -28.197 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -196.697872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.697872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.697872 (E_RNA) where: Base-Base interactions energy: -104.831 where: short stacking energy: -61.294 Base-Backbone interact. energy: -0.071 local terms energy: -91.796176 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -141.947308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.947308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.947308 (E_RNA) where: Base-Base interactions energy: -48.733 where: short stacking energy: -48.733 Base-Backbone interact. energy: -0.166 local terms energy: -93.048000 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -455.484589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.484589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.484589 (E_RNA) where: Base-Base interactions energy: -318.168 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.326 local terms energy: -136.991057 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -40.830 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -432.933674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.933674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.933674 (E_RNA) where: Base-Base interactions energy: -279.486 where: short stacking energy: -133.797 Base-Backbone interact. energy: -0.216 local terms energy: -153.231887 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.192 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: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -413.016045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.016045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.016045 (E_RNA) where: Base-Base interactions energy: -281.086 where: short stacking energy: -133.138 Base-Backbone interact. energy: -2.449 local terms energy: -129.481325 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -426.466515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.466515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.466515 (E_RNA) where: Base-Base interactions energy: -285.774 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.035 local terms energy: -140.657654 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -394.230928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.230928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.230928 (E_RNA) where: Base-Base interactions energy: -271.514 where: short stacking energy: -119.827 Base-Backbone interact. energy: 0.683 local terms energy: -123.399685 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -392.894636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.894636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894636 (E_RNA) where: Base-Base interactions energy: -268.128 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.066 local terms energy: -124.701436 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -383.121914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.121914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.121914 (E_RNA) where: Base-Base interactions energy: -257.698 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.306 local terms energy: -125.118597 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -340.613122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.613122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.613122 (E_RNA) where: Base-Base interactions energy: -222.861 where: short stacking energy: -100.410 Base-Backbone interact. energy: -0.331 local terms energy: -117.421393 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -23.777 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: 489 Temperature: 1.300000 Total energy: -239.685452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.685452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.685452 (E_RNA) where: Base-Base interactions energy: -147.878 where: short stacking energy: -77.388 Base-Backbone interact. energy: 3.303 local terms energy: -95.109946 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -20.040 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -121.192988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192988 (E_RNA) where: Base-Base interactions energy: -39.744 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.254 local terms energy: -81.194662 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -460.618036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.618036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.618036 (E_RNA) where: Base-Base interactions energy: -318.243 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.624 local terms energy: -141.750316 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -430.064385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.064385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.064385 (E_RNA) where: Base-Base interactions energy: -288.675 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.007 local terms energy: -141.381940 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -411.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.694305 (E_RNA) where: Base-Base interactions energy: -274.373 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.247 local terms energy: -137.074158 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -407.290874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.290874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.290874 (E_RNA) where: Base-Base interactions energy: -269.008 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.051 local terms energy: -138.232445 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -38.101 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: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -398.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.038676 (E_RNA) where: Base-Base interactions energy: -271.121 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.247 local terms energy: -126.671210 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -384.410255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.410255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.410255 (E_RNA) where: Base-Base interactions energy: -264.438 where: short stacking energy: -115.595 Base-Backbone interact. energy: -0.074 local terms energy: -119.897986 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -391.209083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.209083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.209083 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.251 local terms energy: -130.542530 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.884 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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -342.106495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.106495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.106495 (E_RNA) where: Base-Base interactions energy: -225.332 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.429 local terms energy: -116.345252 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -236.153713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.153713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.153713 (E_RNA) where: Base-Base interactions energy: -144.393 where: short stacking energy: -68.798 Base-Backbone interact. energy: 0.073 local terms energy: -91.834150 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -13.706 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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -116.865517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.865517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.865517 (E_RNA) where: Base-Base interactions energy: -47.734 where: short stacking energy: -41.017 Base-Backbone interact. energy: 0.200 local terms energy: -69.330774 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: 6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -453.620388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.620388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.620388 (E_RNA) where: Base-Base interactions energy: -299.055 where: short stacking energy: -135.093 Base-Backbone interact. energy: -1.005 local terms energy: -153.560366 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.281 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: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -434.845880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.845880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.845880 (E_RNA) where: Base-Base interactions energy: -291.544 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.057 local terms energy: -143.244455 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -427.122182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.122182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.122182 (E_RNA) where: Base-Base interactions energy: -287.160 where: short stacking energy: -130.183 Base-Backbone interact. energy: -1.100 local terms energy: -138.861351 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -416.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.340859 (E_RNA) where: Base-Base interactions energy: -284.489 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.243 local terms energy: -131.608832 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -40.952 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: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -402.498537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.498537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.498537 (E_RNA) where: Base-Base interactions energy: -268.199 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.056 local terms energy: -134.243422 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -377.629079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.629079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.629079 (E_RNA) where: Base-Base interactions energy: -257.860 where: short stacking energy: -111.253 Base-Backbone interact. energy: 0.160 local terms energy: -119.928840 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -390.086660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.086660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.086660 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -114.266 Base-Backbone interact. energy: -0.949 local terms energy: -130.608150 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -35.870 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: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -366.342991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.342991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.342991 (E_RNA) where: Base-Base interactions energy: -248.411 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.239 local terms energy: -117.692370 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -183.638579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.638579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.638579 (E_RNA) where: Base-Base interactions energy: -89.726 where: short stacking energy: -53.149 Base-Backbone interact. energy: 2.313 local terms energy: -96.225429 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -125.960781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.960781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.960781 (E_RNA) where: Base-Base interactions energy: -42.012 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.142 local terms energy: -83.806044 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 0.710 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) out arg RESULTS//1/student-9a7bc5a7_01 DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -448.476068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.476068 (E_RNA) where: Base-Base interactions energy: -308.769 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.099 local terms energy: -139.608497 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -428.941699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.941699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.941699 (E_RNA) where: Base-Base interactions energy: -289.387 where: short stacking energy: -129.557 Base-Backbone interact. energy: -1.110 local terms energy: -138.445480 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -421.335326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.335326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.335326 (E_RNA) where: Base-Base interactions energy: -288.173 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.081 local terms energy: -133.081744 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -39.183 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -402.150074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.150074 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.020 local terms energy: -136.358546 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -392.826626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.826626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.826626 (E_RNA) where: Base-Base interactions energy: -260.832 where: short stacking energy: -126.159 Base-Backbone interact. energy: -0.078 local terms energy: -131.917164 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.146 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: 492 Temperature: 1.150000 Total energy: -389.438029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.438029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.438029 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.152 local terms energy: -113.910684 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -388.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775418 (E_RNA) where: Base-Base interactions energy: -265.654 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.911 local terms energy: -122.209840 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -363.228848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.228848 (E_RNA) where: Base-Base interactions energy: -247.348 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.162 local terms energy: -115.718453 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -28.180 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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -242.592285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.592285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.592285 (E_RNA) where: Base-Base interactions energy: -154.206 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.758 local terms energy: -87.628700 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -15.424 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -133.234117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.234117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.234117 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.153 local terms energy: -84.355182 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -7.083 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -449.213210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.213210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.213210 (E_RNA) where: Base-Base interactions energy: -303.288 where: short stacking energy: -135.479 Base-Backbone interact. energy: -0.283 local terms energy: -145.642259 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -427.941821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.941821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.941821 (E_RNA) where: Base-Base interactions energy: -292.341 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.028 local terms energy: -135.572519 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -440.978982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.978982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.978982 (E_RNA) where: Base-Base interactions energy: -291.639 where: short stacking energy: -132.263 Base-Backbone interact. energy: -1.057 local terms energy: -148.283122 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -405.503982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.503982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.503982 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -118.879 Base-Backbone interact. energy: 0.321 local terms energy: -139.973073 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -390.797132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.797132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.797132 (E_RNA) where: Base-Base interactions energy: -272.584 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.183 local terms energy: -118.029854 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.826 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -384.311621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.311621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311621 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.524 local terms energy: -114.676886 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -381.270026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.270026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.270026 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -120.267 Base-Backbone interact. energy: -0.058 local terms energy: -125.393613 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -33.475 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: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -352.731934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.731934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.731934 (E_RNA) where: Base-Base interactions energy: -243.958 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.073 local terms energy: -108.700703 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -31.981 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: 493 Temperature: 1.300000 Total energy: -251.008778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.008778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.008778 (E_RNA) where: Base-Base interactions energy: -150.820 where: short stacking energy: -75.951 Base-Backbone interact. energy: -0.188 local terms energy: -100.000660 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -128.832863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.832863 (E_RNA) where: Base-Base interactions energy: -40.198 where: short stacking energy: -31.899 Base-Backbone interact. energy: -0.242 local terms energy: -88.392628 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -442.428435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.428435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.428435 (E_RNA) where: Base-Base interactions energy: -301.869 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.285 local terms energy: -140.274398 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.091 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: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -433.032682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.032682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.032682 (E_RNA) where: Base-Base interactions energy: -297.825 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.537 local terms energy: -134.669818 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -439.175377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.175377 (E_RNA) where: Base-Base interactions energy: -285.724 where: short stacking energy: -133.999 Base-Backbone interact. energy: 1.920 local terms energy: -155.371034 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -404.200811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.200811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.200811 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.050 local terms energy: -134.848011 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -35.683 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -396.577952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.577952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.577952 (E_RNA) where: Base-Base interactions energy: -266.513 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.327 local terms energy: -129.738512 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -33.908 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -372.653528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.653528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.653528 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.910 local terms energy: -118.183112 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -366.847512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.847512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847512 (E_RNA) where: Base-Base interactions energy: -242.799 where: short stacking energy: -108.652 Base-Backbone interact. energy: -0.886 local terms energy: -123.162458 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -364.164263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.164263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.164263 (E_RNA) where: Base-Base interactions energy: -250.345 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.049 local terms energy: -113.770013 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -29.581 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: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -210.798892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.798892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.798892 (E_RNA) where: Base-Base interactions energy: -133.008 where: short stacking energy: -71.915 Base-Backbone interact. energy: 0.304 local terms energy: -78.095094 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -128.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.114338 (E_RNA) where: Base-Base interactions energy: -44.291 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.063 local terms energy: -83.760209 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -5.814 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) DONE DONE DONE DONE DONE DONE DONE DONE